Introduction

Daphnia magna is a small planktonic crustacean (adult length 1.5–5.0 mm) that belongs to the subclass Phyllopoda. It inhabits a variety of freshwater environments, ranging from acidic swamps to rivers made of snow runoff, and is broadly distributed throughout the Northern Hemisphere and South Africa.

In the recent years, ecotoxicological hazard potential of biocidal products has been receiving increasing attention in the industries and regulatory agencies. Biocides/pesticides are currently one of the most studied groups of compounds, and their registration cannot be done without the empirical toxicity information. In view of limited experimental data available for these compounds, we have developed Quantitative Structure-Activity Relationship (QSAR) models for the toxicity of biocides to Daphnia magna following principles of QSAR modeling recommended by the OECD (Organization for Economic Cooperation and Development).

Data Retrieval

Data was retrieved from K.Khan, et al., QSAR Modeling of Daphnia Magna and Fish Toxicities of Biocides Using 2D Descriptors Chemosphere, 229 (2019) 8 - 17.

Experimental results were reported for 132 molecules (observations).

CAS SMILES pEC50
112-53-8 OCCCCCCCCCCCC 2.7652493
94-75-7 O=C(O)COc1ccc(cc1Cl)Cl 3.2167184
57960-19-7 O=C(OC=1C(=O)c2ccccc2(C(=O)C=1CCCCCCCCCCCC))C 7.9938995
101007-06-1 N#CC(OC(=O)C1C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1(C)(C))c3cccc(Oc2ccccc2)c3 10.3911597
348635-87-0 O=S(=O)(c1ncn(n1)S(=O)(=O)N(C)C)n3c2cc(F)ccc2c(c3C)Br 7.1005103
120162-55-2 O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)c2c(cnn2C)c3nnn(n3)C 3.0503450
82560-54-1 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCC(=O)OCC)C(C)C 7.6134084
56634-95-8 N#Cc1cc(c(OC(=O)CCCCCC)c(c1)Br)Br 7.0986995
1689-99-2 N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)Br)Br 6.9619924
95465-99-9 O=P(OCC)(SC(C)CC)SC(C)CC 8.5570097
1563-66-2 O=C(Oc2cccc1c2(OC(C)(C)C1))NC 7.3718143
55285-14-8 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCCC)CCCC 8.4043889
500008-45-7 O=C(Nc1c(cc(cc1C)Cl)C(=O)NC)c3cc(nn3(c2ncccc2Cl))Br 7.6196420
1698-60-8 O=C1C(=C(N)C=NN1c2ccccc2)Cl 3.2251134
1897-45-6 N#Cc1c(c(C#N)c(c(c1Cl)Cl)Cl)Cl 6.6923246
2921-88-2 n1c(OP(OCC)(OCC)=S)c(cc(c1Cl)Cl)Cl 9.5448119
5598-13-0 n1c(OP(OC)(OC)=S)c(cc(c1Cl)Cl)Cl 8.7304323
143807-66-3 O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c3ccc2OCCCc2c3C 2.8828746
1031756-98-5 O=C(Nc1c(cc(cc1Br)Cl)C(=O)NC(C)C2CC2)c4cc(nn4(c3ncccc3Cl))Br 6.8712052
39515-40-7 N#CC(OC(=O)C1C(C=C(C)C)C1(C)(C))c3cccc(Oc2ccccc2)c3 8.9408973
333-41-5 n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C 8.4834304
104653-34-1 O=C2c1ccccc1SC(O)=C2C6c3ccccc3CC(c4ccc(cc4)c5ccc(cc5)Br)C6 8.0885468
149961-52-4 O=C(NC)C(=NOC)c1ccccc1COc2cc(ccc2C)C 6.9182938
131-72-6 O=C(Oc1c(cc(cc1C(C)CCCCCC)N+[O-])N+[O-])C=CC 7.9383767
66230-04-4 N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3 9.1918131
64-17-5 OCC 0.6582206
126801-58-9 O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)Oc2ccccc2(OCC) 3.1132246
107-06-2 C(CCl)Cl 2.5975197
80844-07-1 O(c1ccccc1)c2cccc(c2)COCC(c3ccc(OCC)cc3)(C)C 8.6904516
153233-91-1 Fc1cccc(F)c1C3=NC(c2ccc(cc2(OCC))C(C)(C)C)CO3 7.7043801
131807-57-3 O=C4OC(c2ccc(Oc1ccccc1)cc2)(C(=O)N4(Nc3ccccc3))C 7.0548451
22224-92-6 O=P(Oc1ccc(c(c1)C)SC)(OCC)NC(C)C 8.4406229
120928-09-8 n1cnc3ccccc3(c1OCCc2ccc(cc2)C(C)(C)C) 7.8735616
122-14-5 O=N+c1ccc(OP(OC)(OC)=S)cc1C 7.5083888
39515-41-8 N#CC(OC(=O)C1C(C)(C)C1(C)(C))c3cccc(Oc2ccccc2)c3 8.8191216
134098-61-6 O=C(OC(C)(C)C)c1ccc(cc1)CON=Cc3c(nn(c3(Oc2ccccc2))C)C 7.2824161
272451-65-7 O=C(Nc1ccc(cc1C)C(F)(C(F)(F)F)C(F)(F)F)c2cccc(c2(C(=O)NC(C)(C)CS(=O)(=O)C))I 7.0559132
101463-69-8 O=C(NC(=O)c1c(F)cccc1(F))Nc3ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc3(F) 10.0554304
144740-54-5 COC1=CC(=NC(=N1)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)OC.[Na+] 2.8299422
22259-30-9 O=C(Oc1cccc(N=CN(C)C)c1)NC 8.1145129
77182-82-2 O=C(O)C(N)CCP(=O)(O)C 2.4332619
3861-47-0 N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)I)I 7.6550773
881685-58-1 O=C(Nc1cccc2c1C3CCC2C3C(C)C)c4cn(nc4C(F)F)C 6.9121979
21609-90-5 O(c1cc(c(cc1Cl)Br)Cl)P(OC)(c2ccccc2)=S 8.3139410
121-75-5 O=C(OCC)CC(C(=O)OCC)SP(OC)(OC)=S 8.6739420
123-33-1 O=C1C=CC(=O)NN1 3.0173899
2032-65-7 O=C(Oc1cc(c(c(c1)C)SC)C)NC 7.4497483
16752-77-5 O=C(ON=C(C)SC)NC 7.3293443
4726-14-1 O=N+c1cc(cc(c1N(CCC)CCC)N+[O-])S(=O)(=O)C 8.2373175
116714-46-6 O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(OC(F)(F)C(F)OC(F)(F)F)c(c2)Cl 6.9291810
42874-03-3 O=N+c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2(OCC) 6.7010400
72-56-0 c1cc(ccc1CC)C(c2ccc(cc2)CC)C(Cl)Cl 7.2322618
2310-17-0 O=C2Oc1cc(ccc1N2CSP(OCC)(OCC)=S)Cl 8.6964272
732-11-6 O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S) 8.2005085
23103-98-2 O=C(Oc1nc(nc(c1C)C)N(C)C)N(C)C 7.1467298
29232-93-7 n1c(OP(OC)(OC)=S)cc(nc1N(CC)CC)C 9.1626213
23031-36-9 O=C(OC1C(=C(C(=O)C1)CC#C)C)C2C(C=C(C)C)C2(C)(C) 7.6852275
2312-35-8 O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C) 7.3985848
175013-18-0 O=C(OC)N(OC)c1ccccc1COc2nn(cc2)c3ccc(cc3)Cl 7.3845438
96489-71-3 O=C1C(=C(C=NN1C(C)(C)C)SCc2ccc(cc2)C(C)(C)C)Cl 8.5622691
179101-81-6 FC(F)(F)c2cnc(OCCCOc1c(cc(OCC=C(Cl)Cl)cc1Cl)Cl)cc2 8.1114129
124495-18-7 Fc3ccc(Oc2ccnc1cc(cc(c12)Cl)Cl)cc3 6.5856581
130561-48-7 O=C(O)C2=NN(c1ccc(cc1)C)c3cccc(OCCOC)c3(C2(=O)) 3.1729045
102851-06-9 N#CC(OC(=O)C(Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)c3cccc(Oc2ccccc2)c3 7.7521348
119168-77-3 O=C(NCc1ccc(cc1)C(C)(C)C)c2c(c(nn2C)CC)Cl 6.8608586
79538-32-2 O=C(OCc1c(F)c(F)c(c(F)c1(F))C)C2C(C=C(C(F)(F)F)Cl)C2(C)(C) 9.7768672
7696-12-0 O=C(OCN1C(=O)C2=C(C1(=O))CCCC2)C3C(C=C(C)C)C3(C)(C) 6.8672055
59669-26-0 O=C(ON=C(C)SC)N(C)SN(C(=O)ON=C(C)SC)C 7.1182892
2303-17-5 O=C(N(C(C)C)C(C)C)SCC(=C(Cl)Cl)Cl 6.5248168
101200-48-0 O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(n2)C)OC)C 2.6457431
141517-21-7 O=C(OC)C(=NOC)c1ccccc1CON=C(c2cccc(c2)C(F)(F)F)C 7.5697037
64628-44-0 O=C(NC(=O)c1ccccc1Cl)Nc2ccc(OC(F)(F)F)cc2 8.3506356
27519-02-4 C(=CCCCCCCCCCCCCC)CCCCCCCC 5.4751395
57-06-7 C(=NCC=C)=S 5.1330575
10222-01-2 N#CC(C(=O)N)(Br)Br 5.4412902
131341-86-1 N#Cc1c[nH]cc1c3cccc2OC(F)(F)Oc23 5.5284646
122453-73-0 N#Cc2c(c1ccc(cc1)Cl)n(c(c2Br)C(F)(F)F)COCC 7.7181715
35691-65-7 N#CCCC(C#N)(CBr)Br 5.0806804
420-04-2 N#CN 4.1184703
6317-18-6 N#CSCSC#N 6.3261677
21564-17-0 N#CSCSc2nc1ccccc1s2 6.8946034
66215-27-8 n1c(nc(nc1N)NC2CC2)N 4.1912995
886-50-0 n1c(nc(nc1NC(C)(C)C)SC)NCC 4.8139602
95737-68-1 n1ccccc1OC(C)COc3ccc(Oc2ccccc2)cc3 5.9048968
60207-90-1 n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl 4.6709532
148-79-8 n1cscc1c2nc3ccccc3([nH]2) 5.5933887
52-51-7 O=N+C(CO)(CO)Br 5.0957648
50-00-0 O=C 3.0151573
112-12-9 O=C(C)CCCCCCCCC 5.4033022
134-62-3 O=C(c1cccc(c1)C)N(CC)CC 3.4084690
86479-06-3 O=C(NC(=O)c1c(F)cccc1(F))Nc2cc(c(OC(F)(F)C(F)F)c(c2)Cl)Cl 9.6028611
34123-59-6 O=C(Nc1ccc(cc1)C(C)C)N(C)C 5.5509258
79-33-4 O=C(O)C(O)C 2.0794747
110-44-1 O=C(O)C=CC=CC 3.2046625
65-85-0 O=C(O)c1ccccc1 2.1523239
124-07-2 O=C(O)CCCCCCC 3.3597452
112-05-0 O=C(O)CCCCCCCC 3.2169361
143-07-7 O=C(O)CCCCCCCCCCC 4.7455085
79-14-1 O=C(O)CO 3.2377036
65733-16-6 O=C(OC(C)C)C=C(C=CCC(C)CCCC(OC)(C)C)C 5.9358011
22781-23-3 O=C(Oc1cccc2OC(Oc12)(C)C)NC 6.8834086
72490-01-8 O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2 5.8446220
72963-72-5 O=C(OCN1C(=O)N(CC#C)CC1(=O))C2C(C=C(C)C)C2(C)(C) 6.7952446
26530-20-1 O=C1C=CSN1CCCCCCCC 5.9772597
81-81-2 O=C1c3ccccc3(OC(O)=C1C(c2ccccc2)CC(=O)C) 3.5502527
28772-56-7 O=C1Oc5ccccc5(C(O)=C1C(c2ccccc2)CC(O)c3ccc(cc3)c4ccc(cc4)Br) 5.4205775
2527-66-4 O=C2c1ccccc1SN2C 5.2540313
7/4/4299 O=C2c1ccccc1SN2CCCC 6.3298695
83-79-4 O=C3c5ccc1OC(C(=C)C)Cc1c5(OC4COc2cc(OC)c(OC)cc2C34) 7.9161608
104-55-2 O=CC=Cc1ccccc1 4.2727589
111-30-8 O=CCCCC=O 4.0610450
64-18-6 O=CO 2.4834892
731-27-1 O=S(=O)(N(c1ccc(cc1)C)SC(F)(Cl)Cl)N(C)C 6.2613907
1085-98-9 O=S(=O)(N(c1ccccc1)SC(F)(Cl)Cl)N(C)C 5.5015939
67564-91-4 O1C(C)CN(CC1C)CC(C)Cc2ccc(cc2)C(C)(C)C 5.1120181
75-21-8 O1CC1 2.3343357
7747-35-5 O2CN1COCC1(C2)CC 3.5325490
67-63-0 OC(C)C 0.7746254
94361-06-5 OC(c1ccc(cc1)Cl)(Cn2ncnc2)C(C)C3CC3 4.0496082
59-50-7 Oc1ccc(c(c1)C)Cl 4.8528159
120-32-1 Oc1ccc(cc1Cc2ccccc2)Cl 5.5683403
90-43-7 Oc1ccccc1c2ccccc2 4.9029059
106-24-1 OCC=C(C)CCC=C(C)C 3.9812806
100-51-6 OCc1ccccc1 2.6722987
71-23-8 OCCC 0.9976379
4/4/4719 OCCN1CN(CN(C1)CCO)CCO 3.9244575
7173-51-5 CCCCCCCCCCN+(C)CCCCCCCCCC.[Cl-] 7.3026526
122454-29-9 N#Cc1c([nH]c(c1Br)C(F)(F)F)c2ccc(cc2)Cl 8.3653977
120068-37-3 N#Cc1nn(c(N)c1S(=O)C(F)(F)F)c2c(cc(cc2Cl)C(F)(F)F)Cl 6.3606718
138261-41-3 O=N+N=C1NCCN1Cc2cnc(cc2)Cl 3.4761897
3691-35-8 O=C1c4ccccc4(C(=O)C1C(=O)C(c2ccccc2)c3ccc(cc3)Cl) 5.9435444
56073-07-5 O=C1Oc6ccccc6(C(O)=C1C5c2ccccc2CC(c3ccc(cc3)c4ccccc4)C5) 5.9315484


The pEC50 is defined as the negative logarithm of the EC50. If the EC50 equals 1 micromolar (10-6 molar), the log(EC50) is -6 and the pEC50 is 6. The advantage to expressing potency this way is that drugs with larger pEC50 values are more potent.

Calculate Predictors

RDKit was used to calculate 200 predictors (variables) for each of the 132 molecules. The SMILES strings were used to encode the molecules.

CAS SMILES pEC50 MaxEStateIndex MinEStateIndex MaxAbsEStateIndex MinAbsEStateIndex qed MolWt HeavyAtomMolWt ExactMolWt NumValenceElectrons NumRadicalElectrons MaxPartialCharge MinPartialCharge MaxAbsPartialCharge MinAbsPartialCharge FpDensityMorgan1 FpDensityMorgan2 FpDensityMorgan3 BalabanJ BertzCT Chi0 Chi0n Chi0v Chi1 Chi1n Chi1v Chi2n Chi2v Chi3n Chi3v Chi4n Chi4v HallKierAlpha Ipc Kappa1 Kappa2 Kappa3 LabuteASA PEOE_VSA1 PEOE_VSA10 PEOE_VSA11 PEOE_VSA12 PEOE_VSA13 PEOE_VSA14 PEOE_VSA2 PEOE_VSA3 PEOE_VSA4 PEOE_VSA5 PEOE_VSA6 PEOE_VSA7 PEOE_VSA8 PEOE_VSA9 SMR_VSA1 SMR_VSA10 SMR_VSA2 SMR_VSA3 SMR_VSA4 SMR_VSA5 SMR_VSA6 SMR_VSA7 SMR_VSA8 SMR_VSA9 SlogP_VSA1 SlogP_VSA10 SlogP_VSA11 SlogP_VSA12 SlogP_VSA2 SlogP_VSA3 SlogP_VSA4 SlogP_VSA5 SlogP_VSA6 SlogP_VSA7 SlogP_VSA8 SlogP_VSA9 TPSA EState_VSA1 EState_VSA10 EState_VSA11 EState_VSA2 EState_VSA3 EState_VSA4 EState_VSA5 EState_VSA6 EState_VSA7 EState_VSA8 EState_VSA9 VSA_EState1 VSA_EState10 VSA_EState2 VSA_EState3 VSA_EState4 VSA_EState5 VSA_EState6 VSA_EState7 VSA_EState8 VSA_EState9 FractionCSP3 HeavyAtomCount NHOHCount NOCount NumAliphaticCarbocycles NumAliphaticHeterocycles NumAliphaticRings NumAromaticCarbocycles NumAromaticHeterocycles NumAromaticRings NumHAcceptors NumHDonors NumHeteroatoms NumRotatableBonds NumSaturatedCarbocycles NumSaturatedHeterocycles NumSaturatedRings RingCount MolLogP MolMR fr_Al_COO fr_Al_OH fr_Al_OH_noTert fr_ArN fr_Ar_COO fr_Ar_N fr_Ar_NH fr_Ar_OH fr_COO fr_COO2 fr_C_O fr_C_O_noCOO fr_C_S fr_HOCCN fr_Imine fr_NH0 fr_NH1 fr_NH2 fr_N_O fr_Ndealkylation1 fr_Ndealkylation2 fr_Nhpyrrole fr_SH fr_aldehyde fr_alkyl_carbamate fr_alkyl_halide fr_allylic_oxid fr_amide fr_amidine fr_aniline fr_aryl_methyl fr_azide fr_azo fr_barbitur fr_benzene fr_benzodiazepine fr_bicyclic fr_diazo fr_dihydropyridine fr_epoxide fr_ester fr_ether fr_furan fr_guanido fr_halogen fr_hdrzine fr_hdrzone fr_imidazole fr_imide fr_isocyan fr_isothiocyan fr_ketone fr_ketone_Topliss fr_lactam fr_lactone fr_methoxy fr_morpholine fr_nitrile fr_nitro fr_nitro_arom fr_nitro_arom_nonortho fr_nitroso fr_oxazole fr_oxime fr_para_hydroxylation fr_phenol fr_phenol_noOrthoHbond fr_phos_acid fr_phos_ester fr_piperdine fr_piperzine fr_priamide fr_prisulfonamd fr_pyridine fr_quatN fr_sulfide fr_sulfonamd fr_sulfone fr_term_acetylene fr_tetrazole fr_thiazole fr_thiocyan fr_thiophene fr_unbrch_alkane fr_urea
112-53-8 OCCCCCCCCCCCC 2.7652493 8.566064 0.3715278 8.566064 0.3715278 0.5129822 186.339 160.131 186.19837 80 0 0.0430524 -0.3963766 0.3963766 0.0430524 0.6153846 1.0000000 1.3846154 2.7581498 71.193662 9.778175 9.225388 9.225388 6.414214 6.0233345 6.0233345 3.9055873 3.9055873 2.5116673 2.5116673 1.5992403 1.5992403 -0.04 8.127028e+02 12.960000 11.9600000 11.9600000 83.54785 5.106527 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64.711132 6.420822 6.606882 0.000000 5.106527 0.000000 0.000000 0.000000 0.000000 71.131953 6.606882 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.713409 0.000000 0.000000 71.131953 0.000000 0.000000 0.000000 0 20.23 0.000000 0.000000 0 0.000000 6.606882 6.420822 57.787395 0.000000 0.000000 6.923737 5.106527 0.0000000 0.000000 0.0000000 8.5660635 0.0000000 0.0000000 0.0000000 13.3035890 2.6303475 0.0000000 1.0000000 13 1 1 0 0 0 0 0 0 1 1 1 10 0 0 0 0 3.89960 58.9298 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 0
94-75-7 O=C(O)COc1ccc(cc1Cl)Cl 3.2167184 10.156713 -1.0499846 10.156713 0.2997685 0.8519927 221.039 214.991 219.96940 70 0 0.3412236 -0.4803484 0.4803484 0.3412236 1.4615385 2.1538462 2.6923077 2.7194415 325.165220 9.844935 6.458797 7.970655 6.092224 3.3900820 4.1460109 2.2571575 3.1007934 1.2450736 1.7755403 0.7317542 1.1948026 -0.93 7.051739e+02 10.152850 4.3468515 3.1253248 84.83712 9.843390 5.749512 6.606882 0.000000 0.000000 5.969305 0.000000 4.794537 0.000000 0.000000 23.201880 18.199101 5.022633 5.022633 14.637927 29.171185 0.000000 0.000000 0.000000 0.000000 6.606882 28.244368 0 5.749512 4.736863 0.000000 5.749512 23.201880 17.682715 4.794537 0.000000 0.000000 18.199101 10.045267 0.000000 0 46.53 12.576187 4.794537 0 0.000000 15.794778 0.000000 12.132734 6.066367 0.000000 0.000000 33.045270 4.8630710 11.333927 10.1567131 9.1052263 0.0000000 -0.7365895 4.5818660 0.0000000 -0.4153250 0.0000000 0.1250000 13 1 3 0 0 0 1 0 1 2 1 5 3 0 0 0 1 2.45680 49.5928 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
57960-19-7 O=C(OC=1C(=O)c2ccccc2(C(=O)C=1CCCCCCCCCCCC))C 7.9938995 12.844185 -0.5730517 12.844185 0.0767369 0.3181397 384.516 352.260 384.23006 152 0 0.3076723 -0.4220563 0.4220563 0.3076723 0.7857143 1.2857143 1.8214286 1.8777432 729.875626 20.355160 17.220569 17.220569 13.557749 10.6586312 10.6586312 7.5371338 7.5371338 5.1968422 5.1968422 3.6721036 3.6721036 -2.23 1.607234e+06 22.063260 11.5764390 6.1486681 167.90304 4.736863 0.000000 11.542410 5.783245 0.000000 5.969305 14.383612 0.000000 0.000000 0.000000 88.976600 12.841643 23.623745 0.000000 19.120475 17.535795 0.000000 0.000000 0.000000 84.476512 0.000000 46.724641 0 0.000000 0.000000 0.000000 0.000000 0.000000 17.535795 9.531400 0.000000 105.192490 35.597738 0.000000 0.000000 0 60.44 5.969305 14.383612 0 17.325655 23.120829 19.262465 51.869489 24.265468 0.000000 6.923737 4.736863 5.1559836 0.000000 36.9914386 0.0000000 1.0689999 -1.2101096 6.7327635 12.4465123 3.4810784 0.0000000 0.5416667 28 0 4 1 0 1 1 0 1 4 0 4 12 0 0 0 2 6.19380 110.3560 0 0 0 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 0
101007-06-1 N#CC(OC(=O)C1C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1(C)(C))c3cccc(Oc2ccccc2)c3 10.3911597 12.783148 -5.8445545 12.783148 0.3136577 0.2169529 541.444 520.276 541.13239 202 0 0.4341563 -0.4573708 0.4573708 0.4341563 0.9473684 1.5526316 2.1315789 1.6537221 1219.170312 28.302754 19.916496 19.916496 17.640232 11.0951015 11.0951015 9.0177205 9.0177205 5.9238630 5.9238630 3.8680422 3.8680422 -4.01 1.345979e+08 28.559599 10.7693592 6.8460085 212.95172 14.210589 17.568245 0.000000 6.103966 6.103966 24.291208 4.794537 4.794537 31.604382 0.000000 50.255330 35.598365 11.639472 5.917906 50.142153 11.938611 5.261892 0.000000 17.250803 38.408004 0.000000 72.312795 0 17.568245 4.736863 26.342490 11.499024 0.000000 30.395174 19.062800 28.581915 25.514892 66.749344 0.000000 0.000000 0 85.62 53.749943 41.193456 0 0.000000 23.138495 6.076020 6.066367 62.378411 6.069221 4.736863 9.473726 90.1608727 0.000000 24.4416104 9.5716387 -0.5339680 -3.4481762 16.9401249 -15.8884560 3.1730201 0.0000000 0.3461538 38 0 6 1 0 1 2 0 2 6 0 12 8 1 0 1 3 6.45158 119.2950 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 1 0 0 0 0 0 0 0 0 0 6 1 0 0 0 0 0 0 0 2 0 0 0 0 0 2 3 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
348635-87-0 O=S(=O)(c1ncn(n1)S(=O)(=O)N(C)C)n3c2cc(F)ccc2c(c3C)Br 7.1005103 13.653785 -4.3633381 13.653785 0.0844368 0.5745727 466.314 453.210 464.95764 140 0 0.3234382 -0.2343198 0.3234382 0.2343198 1.1923077 1.8461538 2.4615385 2.2559079 1230.938350 19.438793 13.750888 16.969877 11.974105 7.0397639 10.6697889 5.5201754 9.9936846 3.6573037 7.8296564 2.3459477 5.1056555 -1.83 5.553918e+05 18.946163 6.1107332 2.7443998 156.96085 0.000000 12.144541 0.000000 0.000000 5.156436 20.232620 0.000000 13.346799 21.140810 9.185791 0.000000 41.052782 29.648216 5.516701 21.226009 47.065489 0.000000 22.447391 0.000000 12.080174 14.095344 40.510290 0 0.000000 0.000000 4.390415 0.000000 15.929944 53.378329 20.232620 12.740958 5.693928 34.155577 0.000000 10.902925 0 107.16 31.206278 21.226009 0 11.210629 13.946053 20.671309 33.151815 0.000000 0.000000 26.012604 0.000000 66.3931470 3.290936 3.6207072 3.3458757 0.3598226 -0.6179407 3.7168919 0.7905441 1.5209287 -5.8375790 0.2307692 26 0 9 0 0 0 1 2 3 8 0 13 4 0 0 0 3 1.33432 94.9436 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
120162-55-2 O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)c2c(cnn2C)c3nnn(n3)C 3.0503450 12.756175 -4.3645337 12.756175 0.0298598 0.4912978 424.403 408.275 424.10258 154 0 0.3350669 -0.4807654 0.4807654 0.3350669 1.1379310 1.7931034 2.3448276 1.8532770 1132.449261 21.181434 15.681899 16.498396 13.728714 7.8043497 9.2875130 5.4253940 7.0230901 3.4379509 4.8852991 2.2566796 3.4769545 -3.82 2.988892e+06 19.928262 7.6614412 4.2061302 163.64938 9.473726 0.000000 5.025960 23.532720 10.023291 6.031115 9.998591 9.516632 28.280942 10.197364 0.000000 5.213385 7.047672 39.093929 22.686060 22.002745 0.000000 44.677792 14.095344 5.025960 19.536384 12.263211 0 23.147833 19.512609 10.742876 11.759977 0.000000 68.624203 24.118635 0.000000 0.000000 17.289171 0.000000 11.387856 0 180.93 16.054406 13.212334 0 34.122132 0.000000 9.478309 40.578150 0.000000 4.722095 35.794176 9.473726 38.3645184 0.000000 21.1831853 17.1498720 0.0696292 0.0206292 0.2730445 1.2495204 0.0000000 1.2729343 0.3076923 29 2 15 0 0 0 0 3 3 13 2 16 6 0 0 0 3 -1.07180 95.4762 0 0 0 0 0 8 0 0 0 0 1 1 0 0 0 8 2 0 0 0 0 0 0 0 0 0 0 2 0 1 2 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1
82560-54-1 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCC(=O)OCC)C(C)C 7.6134084 12.581380 -0.5060270 12.581380 0.1247977 0.4728097 410.536 380.296 410.18754 156 0 0.4257020 -0.4833023 0.4833023 0.4257020 1.3214286 2.0357143 2.6785714 1.9697921 707.836503 20.896977 17.481745 18.298242 13.125029 9.4944240 10.2247207 7.5194744 8.6995137 4.1543131 5.3622955 2.8446575 3.6247170 -1.93 1.099778e+06 22.360072 9.5152388 6.0358002 171.11197 14.210589 5.601051 11.499024 0.000000 0.000000 12.062545 4.794537 13.404969 0.000000 0.000000 12.132734 40.685053 43.752503 13.027704 23.799663 24.196506 0.000000 8.610432 0.000000 59.103221 20.199310 23.762553 0 11.499024 9.473726 4.794537 11.499024 12.133961 52.515179 15.952222 0.000000 46.602959 18.199101 0.000000 0.000000 0 68.31 6.093240 9.589074 0 24.033019 24.650662 11.984273 16.439177 20.037776 44.132899 0.000000 14.210589 19.8428999 1.216816 24.1959020 0.0000000 0.7188775 0.7953830 5.7006774 0.5260400 10.6138154 1.6395885 0.6000000 28 0 7 0 1 1 1 0 1 7 0 8 8 0 0 0 2 4.05750 109.3230 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
56634-95-8 N#Cc1cc(c(OC(=O)CCCCCC)c(c1)Br)Br 7.0986995 11.705622 -0.2479530 11.705622 0.2479530 0.3927805 389.087 373.967 386.94695 102 0 0.3107554 -0.4240947 0.4240947 0.3107554 1.2631579 1.8947368 2.4210526 2.6213538 471.704711 14.250712 10.709874 13.881867 9.078917 6.1793044 7.7653010 4.1655505 5.8742243 2.5777334 3.7558105 1.5829218 2.9312482 -0.86 1.455224e+04 16.195127 8.3385621 5.3338756 129.75368 4.736863 0.000000 5.749512 0.000000 0.000000 5.969305 4.794537 0.000000 5.261892 0.000000 26.186202 50.413444 6.420822 20.578112 9.531400 37.829193 5.261892 0.000000 0.000000 39.027845 0.000000 26.641625 0 11.818733 4.736863 0.000000 5.749512 31.859888 5.969305 4.794537 11.331113 44.591297 21.078173 0.000000 0.000000 0 50.09 0.000000 4.794537 0 5.969305 26.679224 25.683287 0.000000 12.132734 6.069221 38.783625 9.998755 6.5086190 6.603946 11.7056216 8.8264882 0.5013841 0.1821317 5.2958409 4.5810343 2.1282679 0.0000000 0.4285714 19 0 3 0 0 0 1 0 1 3 0 5 6 0 0 0 1 4.95908 80.9510 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0
1689-99-2 N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)Br)Br 6.9619924 11.775163 -0.2429573 11.775163 0.2429573 0.3505533 403.114 385.978 400.96260 108 0 0.3107554 -0.4240947 0.4240947 0.3107554 1.2000000 1.8000000 2.3500000 2.5216011 486.080357 14.957819 11.416980 14.588973 9.578917 6.6793044 8.2653010 4.5191038 6.2277776 2.8277334 4.0058105 1.7596985 3.1080249 -0.86 2.389061e+04 17.192247 9.1450142 5.6385793 136.11862 4.736863 0.000000 5.749512 0.000000 0.000000 5.969305 4.794537 0.000000 5.261892 0.000000 32.607024 50.413444 6.420822 20.578112 9.531400 37.829193 5.261892 0.000000 0.000000 45.448667 0.000000 26.641625 0 11.818733 4.736863 0.000000 5.749512 31.859888 5.969305 4.794537 11.331113 51.012118 21.078173 0.000000 0.000000 0 50.09 0.000000 4.794537 0 5.969305 26.679224 19.262465 12.841643 12.132734 6.069221 38.783625 9.998755 6.5394403 6.622627 11.7751625 8.8468170 0.5028839 0.1899670 5.3096150 5.8858911 2.1609298 0.0000000 0.4666667 20 0 3 0 0 0 1 0 1 3 0 5 7 0 0 0 1 5.34918 85.5680 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0
95465-99-9 O=P(OCC)(SC(C)CC)SC(C)CC 8.5570097 12.455509 -2.5313194 12.455509 0.4017958 0.5665946 270.400 247.216 270.08771 92 0 0.3131934 -0.3138697 0.3138697 0.3131934 1.0666667 1.4666667 1.7333333 4.3716652 195.599069 11.897341 10.356228 12.883648 6.969674 5.5828939 10.1771866 3.5135377 11.5398963 2.0551318 10.4225828 0.8336614 10.2785771 0.89 1.305140e+03 15.890000 8.0507302 6.9332461 102.25693 4.523747 0.000000 0.000000 0.000000 0.000000 5.772558 4.565048 0.000000 0.000000 0.000000 50.458398 19.765380 10.499876 6.606882 9.088795 28.536008 0.000000 0.000000 0.000000 57.960205 6.606882 0.000000 0 0.000000 0.000000 0.000000 0.000000 28.536008 17.106758 9.088795 0.000000 47.460329 0.000000 0.000000 0.000000 0 26.30 5.772558 4.565048 0 0.000000 17.106758 12.841643 22.763450 0.000000 6.923737 27.694949 4.523747 17.9114352 3.023148 0.0000000 0.8035916 0.0000000 -2.5313194 0.0000000 2.0611050 10.8709284 0.0000000 1.0000000 15 0 2 0 0 0 0 0 0 4 0 5 8 0 0 0 0 5.19440 73.9205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1563-66-2 O=C(Oc2cccc1c2(OC(C)(C)C1))NC 7.3718143 11.153531 -0.4845314 11.153531 0.2316592 0.7897379 221.256 206.136 221.10519 86 0 0.4119717 -0.4833023 0.4833023 0.4119717 1.5000000 2.2500000 2.9375000 2.2980828 426.272091 11.759149 9.663903 9.663903 7.515968 5.2217444 5.2217444 4.4224477 4.4224477 2.4617588 2.4617588 1.8186274 1.8186274 -1.71 4.481112e+03 10.796108 3.7007502 1.9573743 94.55370 14.790515 5.601051 11.499024 0.000000 0.000000 6.093240 0.000000 4.794537 0.000000 0.000000 12.132734 19.913842 19.031945 0.000000 14.268263 6.093240 0.000000 5.316789 0.000000 25.869347 7.047672 23.762553 0 11.499024 14.790515 4.794537 11.499024 0.000000 18.741963 6.420822 0.000000 19.410926 18.199101 0.000000 0.000000 0 47.56 6.093240 4.794537 0 5.601051 11.499024 11.984273 7.047672 6.066367 25.980208 5.316789 9.473726 10.8904734 0.000000 11.1535308 2.4086456 0.8437140 1.1514120 5.5814820 0.3421327 4.0211749 1.5241014 0.4166667 16 1 4 0 1 1 1 0 1 3 1 4 1 0 0 0 2 2.11830 59.9367 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
55285-14-8 O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCCC)CCCC 8.4043889 12.557380 -0.3799046 12.557380 0.2613092 0.5441258 380.554 348.298 380.21336 146 0 0.4257019 -0.4833023 0.4833023 0.4257019 1.2307692 1.8846154 2.5000000 1.9767801 598.719132 19.156490 16.709219 17.525715 12.358504 9.5543823 10.2846790 7.3661415 8.5935612 4.2694380 5.2595467 2.8949950 3.7668379 -1.40 5.331909e+05 20.906396 9.5110592 5.8102757 161.83691 9.473726 5.601051 11.499024 0.000000 0.000000 6.093240 0.000000 13.404969 0.000000 0.000000 38.821852 32.755485 44.255419 0.000000 14.268263 18.227201 0.000000 8.610432 0.000000 65.400108 20.137185 23.762553 0 11.499024 9.473726 4.794537 11.499024 12.133961 40.441908 6.420822 0.000000 58.941687 18.199101 0.000000 0.000000 0 42.01 0.000000 4.794537 0 11.694291 11.499024 50.757072 12.133961 17.419255 25.980208 18.152690 9.473726 15.4167913 1.436321 12.5573802 0.0000000 0.8249170 1.1919106 5.7299998 4.9581974 10.3786764 1.7558058 0.6500000 26 0 5 0 1 1 1 0 1 5 0 6 9 0 0 0 2 5.29610 107.6200 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
500008-45-7 O=C(Nc1c(cc(cc1C)Cl)C(=O)NC)c3cc(nn3(c2ncccc2Cl))Br 7.6196420 13.004830 -0.4902822 13.004830 0.1848904 0.5810426 483.153 469.041 480.97079 144 0 0.2740379 -0.3550440 0.3550440 0.2740379 1.1785714 1.9285714 2.6071429 2.0468235 1083.833073 20.421921 14.756132 17.853987 13.311770 8.0152137 9.5641409 5.7514328 7.4075461 3.8623704 4.7631258 2.6089951 3.4587907 -2.42 1.905465e+06 20.317757 8.2993751 4.0357533 178.72909 10.633577 10.297124 5.817863 0.000000 11.814360 0.000000 9.589074 9.665781 5.098682 0.000000 23.201880 52.682601 24.333516 16.273471 9.589074 56.633569 0.000000 20.081252 0.000000 6.923737 12.364461 67.997973 0 5.817863 10.633577 5.687386 0.000000 39.131824 33.626495 0.000000 6.923737 26.409905 41.131875 10.045267 5.817863 0 88.91 5.907180 9.589074 0 17.164559 31.717163 0.000000 23.862209 31.319682 0.000000 36.646181 23.201880 1.7553322 15.529070 29.4114395 10.2709710 1.4275194 -0.5572006 8.0083922 1.5471387 1.7467927 1.4994337 0.1111111 28 2 7 0 0 0 1 2 3 5 2 10 4 0 0 0 3 4.25692 111.6014 0 0 0 0 0 3 0 0 0 0 2 2 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 2 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
1698-60-8 O=C1C(=C(N)C=NN1c2ccccc2)Cl 3.2251134 11.678522 -0.4140123 11.678522 0.0056916 0.7933823 221.647 213.583 221.03559 76 0 0.2918754 -0.3960485 0.3960485 0.2918754 1.2666667 1.9333333 2.6000000 2.6602820 536.108919 10.836499 7.722092 8.478021 7.198377 4.2865527 4.6645172 2.9663987 3.3443631 1.9466364 2.3265214 1.1986166 1.3274657 -1.81 3.255848e+03 9.733912 3.7444776 1.7121179 90.91090 5.733668 5.022633 0.000000 0.000000 5.559267 0.000000 4.794537 0.000000 9.780485 0.000000 29.800041 12.132734 0.000000 17.571616 0.000000 17.288326 0.000000 9.780485 0.000000 0.000000 5.733668 51.905116 0 5.687386 11.292934 5.687386 0.000000 11.600940 9.780485 0.000000 0.000000 0.000000 41.323216 5.022633 5.687386 0 60.91 5.559267 4.794537 0 10.710020 5.687386 0.000000 10.878647 12.132734 18.199101 5.098682 17.334607 1.2070370 5.734370 11.6785223 3.8979195 5.8914300 0.0000000 9.0106286 1.3578704 0.0000000 0.0000000 0.0000000 15 2 4 0 0 0 1 1 2 4 1 5 1 0 0 0 2 1.46810 59.2564 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1897-45-6 N#Cc1c(c(C#N)c(c(c1Cl)Cl)Cl)Cl 6.6923246 8.704536 -0.0746296 8.704536 0.0362654 0.5249704 265.914 265.914 263.88156 70 0 0.1023787 -0.1923229 0.1923229 0.1023787 0.6428571 1.0000000 1.2857143 3.7817196 440.580476 10.878315 6.406285 9.430001 6.540111 3.2031425 4.7150004 2.2295357 3.7413936 1.4869821 3.1923041 0.8298680 1.8999259 -0.64 1.177312e+03 11.434850 4.2556355 1.6287921 100.15951 0.000000 12.138443 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10.523783 0.000000 46.403760 0.000000 0.000000 31.217436 0.000000 46.403760 10.523783 0.000000 0.000000 0.000000 0.000000 31.217436 0 12.138443 0.000000 0.000000 0.000000 46.403760 0.000000 0.000000 22.662226 11.126903 0.000000 20.090533 0.000000 0 47.58 0.000000 0.000000 0 31.217436 0.000000 0.000000 0.000000 12.138443 0.000000 0.000000 56.927543 0.0000000 22.811977 0.0000000 17.2207086 -0.0846605 0.0000000 3.4964198 0.0000000 0.0000000 0.0000000 0.0000000 14 0 2 0 0 0 1 0 1 2 0 6 0 0 0 0 1 4.04356 55.9120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2921-88-2 n1c(OP(OCC)(OCC)=S)c(cc(c1Cl)Cl)Cl 9.5448119 5.937656 -2.9184788 5.937656 0.0521296 0.5483413 350.591 339.503 348.92628 102 0 0.3813559 -0.4039620 0.4039620 0.3813559 1.1666667 1.7222222 2.2222222 3.0061252 464.616237 13.759149 9.652878 13.631588 8.414833 5.0174953 8.7074273 2.9220286 7.0294819 1.6272346 4.9724329 1.0046271 3.5945294 0.39 6.946358e+03 16.444377 7.2465633 4.4942479 125.74118 4.523747 5.022633 5.153110 5.879988 0.000000 6.718607 9.047494 0.000000 4.983979 0.000000 34.802820 19.913842 11.806856 18.236397 13.571241 53.328283 0.000000 4.983979 0.000000 13.847474 13.213764 21.264744 0 5.879988 4.523747 0.000000 5.879988 41.521427 18.197742 20.854350 0.000000 13.847474 6.066367 15.198376 0.000000 0 40.58 6.718607 0.000000 0 21.078365 13.213764 0.000000 6.066367 13.847474 0.000000 4.983979 60.180917 16.0561135 22.674650 3.9021975 0.4988730 0.0000000 0.0521296 1.4219668 0.0000000 1.3662916 0.0000000 0.4444444 18 0 4 0 0 0 0 1 1 5 0 9 6 0 0 0 1 4.71810 77.4320 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
5598-13-0 n1c(OP(OC)(OC)=S)c(cc(c1Cl)Cl)Cl 8.7304323 5.851276 -2.8802844 5.851276 0.0306481 0.6201561 322.537 315.481 320.89498 90 0 0.3808309 -0.4039743 0.4039743 0.3808309 1.1875000 1.7500000 2.2500000 3.0637669 437.130382 12.344935 8.238664 12.217375 7.414833 3.8424280 7.5323601 2.4516278 6.7729800 1.5000216 4.8527654 0.7474981 2.1906869 0.39 2.823240e+03 14.451013 5.8250514 3.4390452 113.01130 13.571241 5.022633 5.153110 5.879988 0.000000 6.718607 0.000000 0.000000 4.983979 0.000000 34.802820 6.066367 26.026451 5.022633 13.571241 53.328283 0.000000 4.983979 0.000000 0.000000 14.219595 21.264744 0 5.879988 4.523747 0.000000 5.879988 41.521427 19.203574 20.854350 0.000000 0.000000 6.066367 15.198376 0.000000 0 40.58 6.718607 0.000000 0 21.078365 0.000000 0.000000 20.285962 0.000000 0.000000 4.983979 60.180917 15.1077801 22.270117 3.8336034 0.4673147 0.0000000 0.0306481 1.4015586 0.0000000 -2.8802844 2.7414843 0.2857143 16 0 4 0 0 0 0 1 1 5 0 9 4 0 0 0 1 3.93790 68.1980 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
143807-66-3 O=C(NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C)c3ccc2OCCCc2c3C 2.8828746 13.271588 -0.5876806 13.271588 0.2253737 0.7619567 394.515 364.275 394.22564 154 0 0.2723008 -0.4932878 0.4932878 0.2723008 1.0344828 1.6896552 2.3103448 1.9144735 937.078625 21.344570 18.180030 18.180030 13.574406 10.0681558 10.0681558 8.7955268 8.7955268 5.1846786 5.1846786 3.7670933 3.7670933 -2.82 1.999269e+06 20.902543 7.8959255 4.4434387 172.57839 4.736863 5.749512 0.000000 0.000000 11.814360 0.000000 15.014866 5.008913 0.000000 0.000000 17.193270 89.776438 11.126903 12.145807 14.325937 11.814360 0.000000 10.434704 0.000000 59.922992 6.606882 63.712544 0 5.749512 10.162654 0.000000 5.749512 0.000000 28.969079 6.420822 20.771212 70.161817 30.331835 0.000000 0.000000 0 58.64 5.538925 9.589074 0 11.814360 17.733785 40.844961 5.008913 6.066367 65.807891 5.425791 4.736863 5.6965640 0.000000 26.4037995 1.4294991 7.4155454 0.3374164 9.3465143 1.8382889 12.2823724 0.0000000 0.4166667 29 1 5 0 1 1 2 0 2 3 1 5 2 0 0 0 3 4.52256 114.2997 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 2 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1031756-98-5 O=C(Nc1c(cc(cc1Br)Cl)C(=O)NC(C)C2CC2)c4cc(nn4(c3ncccc3Cl))Br 6.8712052 13.236100 -0.5025615 13.236100 0.0347156 0.3693254 602.114 584.978 598.91260 166 0 0.2740603 -0.3492402 0.3492402 0.2740603 1.1875000 1.9375000 2.6250000 1.6719305 1212.895841 22.990835 16.703011 21.386862 15.240091 9.7200512 12.0619767 7.4368004 9.9472506 5.0778969 6.6040703 3.2645182 4.7508891 -1.94 2.081787e+07 23.226004 9.5063950 5.0069054 210.68563 10.633577 10.297124 5.817863 0.000000 11.814360 0.000000 9.589074 9.665781 5.098682 0.000000 23.201880 81.808643 27.800404 16.273471 9.589074 72.563513 0.000000 20.081252 5.917906 25.807221 5.316789 66.907241 0 5.817863 10.633577 5.687386 0.000000 55.061768 32.620664 0.000000 5.917906 40.611834 45.604594 10.045267 5.817863 0 88.91 5.907180 9.589074 0 23.206400 36.544337 12.841643 10.748170 30.462312 6.923737 52.576125 23.201880 2.2359824 19.143120 30.4282860 10.7767910 0.7353179 -0.0338482 8.0513598 3.7462283 1.9723182 0.0000000 0.2380952 32 2 7 1 0 1 1 2 3 5 2 11 6 1 0 1 4 5.87970 130.8264 0 0 0 0 0 3 0 0 0 0 2 2 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
39515-40-7 N#CC(OC(=O)C1C(C=C(C)C)C1(C)(C))c3cccc(Oc2ccccc2)c3 8.9408973 12.697586 -0.9624292 12.697586 0.1462027 0.4710029 375.468 350.268 375.18344 144 0 0.3112837 -0.4573708 0.4573708 0.3112837 1.1071429 1.7857143 2.4285714 1.7214815 920.366489 20.311190 16.677512 16.677512 13.323736 9.4065739 9.4065739 8.0024690 8.0024690 5.1685176 5.1685176 3.5221659 3.5221659 -3.06 2.171247e+06 19.694709 7.8975949 4.2554822 165.95356 9.473726 17.568245 0.000000 6.103966 0.000000 5.969305 4.794537 0.000000 5.261892 0.000000 55.828434 49.445839 5.563452 5.917906 14.268263 5.969305 5.261892 0.000000 17.250803 33.798915 0.000000 71.809880 0 17.568245 4.736863 0.000000 11.499024 0.000000 5.969305 9.531400 28.581915 39.362367 66.246428 0.000000 0.000000 0 59.32 6.103966 10.056429 0 23.220108 17.062475 0.000000 5.573105 18.199101 50.245677 25.992716 9.473726 11.3921197 0.000000 12.6975862 9.5726280 1.6292339 0.8992024 18.5917755 1.1502987 8.1504890 0.0000000 0.3333333 28 0 4 1 0 1 2 0 2 4 0 4 6 1 0 1 3 5.82518 107.5960 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
333-41-5 n1c(OP(OCC)(OCC)=S)cc(nc1C(C)C)C 8.4834304 5.684815 -2.7681047 5.684815 0.2215665 0.7176159 304.352 283.184 304.10105 108 0 0.3813041 -0.4055368 0.4055368 0.3813041 1.2105263 1.7894737 2.2631579 2.9903766 458.287760 14.466255 12.043548 13.754472 8.897996 6.3411379 8.8971765 4.2345127 7.1695526 2.1441657 4.5597471 1.3875434 3.3841277 -0.55 1.095955e+04 16.504200 7.2904051 5.1462142 119.51080 4.523747 5.824404 0.000000 5.879988 0.000000 6.718607 9.047494 4.983979 4.983979 0.000000 13.847474 20.771212 29.485057 13.213764 13.571241 18.525463 0.000000 9.967957 0.000000 40.536592 13.213764 17.584700 0 5.879988 4.523747 0.000000 5.879988 6.718607 23.181721 20.854350 6.923737 45.131187 6.066367 0.000000 0.000000 0 53.47 6.718607 0.000000 0 5.917906 19.093752 11.518332 0.000000 6.066367 34.618686 9.967957 25.378098 16.5550217 5.318433 8.7112935 0.0000000 0.8363398 1.3659926 1.7410417 0.0000000 7.7774338 0.0000000 0.6666667 19 0 5 0 0 0 0 1 1 6 0 7 7 0 0 0 1 3.58472 79.0230 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
104653-34-1 O=C2c1ccccc1SC(O)=C2C6c3ccccc3CC(c4ccc(cc4)c5ccc(cc5)Br)C6 8.0885468 13.570313 -0.1347628 13.570313 0.0528802 0.2506939 539.494 516.310 538.06021 172 0 0.1951367 -0.4991449 0.4991449 0.1951367 0.8000000 1.4571429 2.2285714 1.4072371 1586.056615 23.940582 18.948193 21.350686 17.080520 11.7667201 13.3762149 9.1632242 11.1095486 7.1384992 8.6563362 5.3895300 6.6243853 -3.21 1.600291e+08 22.266417 9.1022361 4.1110316 216.21244 5.106527 0.000000 10.491998 0.000000 0.000000 0.000000 4.794537 0.000000 0.000000 0.000000 100.063135 70.842275 20.476770 5.563452 5.106527 37.352874 0.000000 0.000000 0.000000 24.677455 0.000000 134.011726 0 16.190110 5.428790 0.000000 5.063207 27.266730 5.106527 6.420822 0.000000 40.510440 106.329130 0.000000 21.213047 0 37.30 0.000000 9.901065 0 22.327810 10.949676 27.577734 33.590592 0.000000 30.331835 82.659982 0.000000 1.8919554 4.804428 13.5703133 11.8438190 6.5322323 0.1329577 33.0866252 1.7210020 0.0000000 0.0000000 0.1290323 35 1 2 1 0 1 4 1 5 3 1 4 3 0 0 0 6 8.25850 148.6848 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
149961-52-4 O=C(NC)C(=NOC)c1ccccc1COc2cc(ccc2C)C 6.9182938 12.064890 -0.3092258 12.064890 0.2223742 0.6556409 326.396 304.220 326.16304 126 0 0.2732063 -0.4886034 0.4886034 0.2732063 1.1666667 1.9166667 2.6250000 2.2993200 754.027162 17.526733 14.420517 14.420517 11.562081 7.6802902 7.6802902 5.4163657 5.4163657 3.6240195 3.6240195 2.3181315 2.3181315 -2.82 2.371940e+05 17.532554 8.1504183 4.1295953 141.83093 14.891240 19.466191 5.711685 0.000000 5.907180 0.000000 4.794537 0.000000 0.000000 0.000000 41.553915 36.604196 12.611123 0.000000 14.368989 11.618865 0.000000 5.316789 5.155713 20.454356 14.157469 64.718375 0 5.749512 10.053652 0.000000 5.749512 0.000000 25.776334 16.239008 13.847474 22.253806 47.620282 0.000000 0.000000 0 59.92 0.000000 4.794537 0 11.618865 12.170333 22.439866 7.109797 7.047672 56.312044 10.472501 9.574452 5.9584935 0.000000 16.8851861 6.4369469 3.9657605 0.5194560 13.5681992 0.0000000 4.3595178 2.9731066 0.2631579 24 1 5 0 0 0 2 0 2 4 1 5 6 0 0 0 2 2.97894 94.3027 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 2 0 0 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
131-72-6 O=C(Oc1c(cc(cc1C(C)CCCCCC)N+[O-])N+[O-])C=CC 7.9383767 11.814622 -0.7653013 11.814622 0.2160264 0.1431643 364.398 340.206 364.16344 142 0 0.3355671 -0.4156641 0.4156641 0.3355671 1.1923077 1.8846154 2.4230769 3.3348951 699.166888 19.689870 15.266202 15.266202 12.310968 8.6253225 8.6253225 6.0689472 6.0689472 4.0173413 4.0173413 2.6418273 2.6418273 -2.77 3.435283e+05 21.273048 10.2729573 5.9447441 151.70212 4.736863 0.000000 0.000000 5.749512 5.687386 11.656692 20.228637 4.794537 0.000000 0.000000 45.606781 19.262465 17.705839 15.912989 19.378022 17.344078 0.000000 0.000000 0.000000 58.793226 0.000000 50.076862 0 5.749512 4.736863 11.374773 5.749512 0.000000 15.815927 4.794537 20.228637 64.356677 24.284774 0.000000 0.000000 0 112.58 27.190700 25.023174 0 11.667418 11.984273 37.825674 12.142387 6.923737 6.923737 6.923737 4.736863 5.1717246 0.000000 32.9000708 22.5334389 -0.6614319 -1.1995928 2.0846597 7.3133417 5.5244556 0.0000000 0.5000000 26 0 8 0 0 0 1 0 1 6 0 8 10 0 0 0 1 5.05840 97.3738 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0
66230-04-4 N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3 9.1918131 12.951075 -1.0366911 12.951075 0.0085494 0.4005275 419.908 397.732 419.12882 152 0 0.3148366 -0.4573708 0.4573708 0.3148366 0.9000000 1.5666667 2.2000000 1.7833640 1026.264316 21.509861 16.787527 17.543456 14.473565 9.6609403 10.0389048 7.2068696 7.6433054 4.6407308 4.8927071 3.1873934 3.3133815 -3.29 5.447091e+06 21.419615 9.9551497 5.4019260 181.18464 9.473726 17.568245 0.000000 6.103966 0.000000 5.969305 4.794537 0.000000 5.261892 0.000000 67.912984 47.879560 10.586085 5.917906 14.268263 17.570245 5.261892 0.000000 5.917906 25.869347 0.000000 95.012308 0 17.568245 4.736863 0.000000 11.499024 11.600940 5.969305 9.531400 17.249019 36.996250 78.862772 5.022633 0.000000 0 59.32 17.991178 10.056429 0 5.917906 22.085109 5.563452 0.000000 36.398202 56.312044 6.069221 21.074666 11.4329072 5.964055 12.9510749 10.2478323 1.3566156 0.2886670 25.5252281 -1.0366911 3.8814224 0.0000000 0.2000000 30 0 4 0 0 0 3 0 3 4 0 5 7 0 0 0 3 6.67998 116.4350 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64-17-5 OCC 0.6582206 7.569444 0.2500000 7.569444 0.2500000 0.4068080 46.069 40.021 46.04186 20 0 0.0402206 -0.3966637 0.3966637 0.0402206 2.0000000 2.0000000 2.0000000 1.6329932 2.754888 2.707107 2.154320 2.154320 1.414214 1.0233345 1.0233345 0.3162278 0.3162278 0.0000000 0.0000000 0.0000000 0.0000000 -0.04 2.754888e+00 2.960000 1.9600000 1.9600000 19.89843 5.106527 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6.923737 6.606882 0.000000 5.106527 0.000000 0.000000 0.000000 0.000000 6.923737 6.606882 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.713409 0.000000 0.000000 6.923737 0.000000 0.000000 0.000000 0 20.23 0.000000 0.000000 0 6.606882 0.000000 0.000000 0.000000 6.923737 0.000000 0.000000 5.106527 0.0000000 0.000000 0.0000000 7.5694444 0.0000000 0.0000000 0.0000000 0.0000000 1.9305556 0.0000000 1.0000000 3 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 -0.00140 12.7598 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
126801-58-9 O=C(Nc1nc(OC)cc(n1)OC)NS(=O)(=O)Oc2ccccc2(OCC) 3.1132246 12.063361 -4.4862467 12.063361 0.0704170 0.6742035 398.397 380.253 398.08962 146 0 0.4107652 -0.4899249 0.4899249 0.4107652 1.0740741 1.6666667 2.2222222 2.0854976 882.538485 19.863597 14.754272 15.570768 12.862835 7.5861511 8.9943994 4.7496662 6.0287053 2.8889378 3.7233077 1.8423488 2.5361853 -3.28 7.578131e+05 20.037079 8.8913670 5.8826403 155.43771 18.393674 0.000000 11.499024 17.708316 0.000000 16.335279 5.316789 9.516632 18.385754 0.000000 12.132734 19.056471 0.000000 26.892844 31.606009 22.283619 0.000000 14.690052 0.000000 6.923737 26.143266 30.331835 0 23.259000 28.432558 10.742876 23.259000 0.000000 45.243346 10.304165 0.000000 6.923737 30.331835 0.000000 0.000000 0 137.97 16.335279 13.212334 0 29.207340 6.606882 0.000000 32.418696 23.778566 0.000000 15.284746 18.393674 45.8154053 0.000000 19.6566563 2.1503359 0.0000000 0.1416782 6.3727517 0.0000000 2.0443759 -1.7645367 0.2666667 27 2 11 0 0 0 1 1 2 9 2 12 8 0 0 0 2 1.33780 94.4492 0 0 0 0 0 2 0 0 0 0 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
107-06-2 C(CCl)Cl 2.5975197 5.054012 0.5570988 5.054012 0.5570988 0.4363042 98.960 94.928 97.96901 26 0 0.0358892 -0.1254234 0.1254234 0.0358892 1.0000000 1.2500000 1.2500000 1.9747449 6.000000 3.414214 2.170142 3.682000 1.914214 1.0345225 2.1035675 0.3779645 1.1338934 0.0714286 0.6428571 0.0000000 0.0000000 0.58 6.854753e+00 4.580000 3.5800000 2.5800000 35.71073 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23.201880 0.000000 0.000000 11.760007 0.000000 0.000000 23.201880 0.000000 0.000000 0.000000 0.000000 11.760007 0.000000 0 0.000000 0.000000 0.000000 0.000000 23.201880 11.760007 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0 0.00 0.000000 0.000000 0 0.000000 11.760007 0.000000 0.000000 0.000000 0.000000 0.000000 23.201880 0.0000000 10.108025 0.0000000 0.0000000 0.0000000 1.1141975 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 4 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 1.46400 21.4400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
80844-07-1 O(c1ccccc1)c2cccc(c2)COCC(c3ccc(OCC)cc3)(C)C 8.6904516 6.035054 -0.0804627 6.035054 0.0804627 0.4340328 376.496 348.272 376.20384 146 0 0.1272900 -0.4938898 0.4938898 0.1272900 0.7500000 1.4642857 2.1785714 1.5545649 854.476138 19.821780 16.851619 16.851619 13.564811 9.6960294 9.6960294 7.3965923 7.3965923 4.5557841 4.5557841 2.9997640 2.9997640 -2.78 2.265729e+06 19.967198 9.4263993 5.6064662 167.44082 14.210589 17.248535 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56.312044 54.448843 5.414991 19.820646 14.210589 0.000000 0.000000 0.000000 0.000000 32.793084 13.213764 89.989675 0 17.248535 9.473726 0.000000 17.248535 0.000000 13.213764 16.758735 0.000000 31.898115 78.862772 0.000000 0.000000 0 27.69 0.000000 0.000000 0 5.414991 19.820646 22.811987 5.563452 0.000000 67.587408 32.046576 14.210589 17.4574049 0.000000 0.0000000 0.0000000 2.2464258 2.5495127 26.0969329 0.0000000 8.2330570 0.0000000 0.2800000 28 0 3 0 0 0 3 0 3 3 0 3 9 0 0 0 3 6.37200 113.2510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
153233-91-1 Fc1cccc(F)c1C3=NC(c2ccc(cc2(OCC))C(C)(C)C)CO3 7.7043801 13.990480 -0.6828591 13.990480 0.0065311 0.7530843 359.416 336.232 359.16969 138 0 0.2224587 -0.4935016 0.4935016 0.2224587 1.1538462 1.8461538 2.4615385 1.9831115 820.140101 18.896977 15.475305 15.475305 12.307880 8.7314497 8.7314497 7.2933307 7.2933307 4.3660677 4.3660677 2.9287814 2.9287814 -2.43 7.292060e+05 18.363745 7.0588275 3.5688872 152.22063 9.473726 35.596128 0.000000 5.897745 0.000000 0.000000 0.000000 13.773235 0.000000 0.000000 38.970313 36.101280 5.563452 6.606882 18.254556 5.897745 0.000000 0.000000 4.992405 39.151780 13.213764 64.722999 0 5.749512 4.736863 8.780830 5.749512 0.000000 19.111509 10.151853 11.634442 50.427144 41.390607 0.000000 0.000000 0 30.82 11.634442 8.780830 0 29.524910 6.606882 16.876415 18.199101 0.000000 25.122838 25.763616 9.473726 39.2944363 0.000000 4.4193863 0.0000000 1.7640820 -0.6430544 9.3578855 0.0000000 9.0572643 0.0000000 0.3809524 26 0 3 0 1 1 2 0 2 3 0 5 4 0 0 0 3 5.17910 97.8990 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
131807-57-3 O=C4OC(c2ccc(Oc1ccccc1)cc2)(C(=O)N4(Nc3ccccc3))C 7.0548451 12.904782 -1.4125589 12.904782 0.4878881 0.7010615 374.396 356.252 374.12666 140 0 0.4370444 -0.4573842 0.4573842 0.4370444 0.8214286 1.3928571 2.0357143 1.5286490 990.064931 19.562267 15.163111 15.163111 13.559499 8.7882997 8.7882997 6.4591014 6.4591014 4.4839869 4.4839869 2.9464220 2.9464220 -3.80 3.320423e+06 17.605709 7.0752506 3.2745117 161.82950 9.473726 11.499024 0.000000 5.601051 5.907180 6.093240 10.220329 4.794537 0.000000 5.008913 48.530937 43.321940 5.563452 5.687386 19.062800 17.687806 0.000000 5.008913 0.000000 12.524788 5.425791 90.492591 0 11.499024 10.162654 10.481924 11.499024 0.000000 17.009332 15.132451 0.000000 12.487189 84.929139 0.000000 0.000000 0 67.87 17.601471 9.589074 0 0.000000 22.749861 5.008913 0.000000 55.454674 36.398202 5.425791 9.473726 11.1858306 0.000000 25.1865795 0.8925730 2.5548006 0.8432764 25.2596909 -0.7491063 1.5763553 0.0000000 0.0909091 28 1 6 0 1 1 3 0 3 5 1 6 5 0 1 1 4 4.70000 103.7017 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 3 0 0 0 0 0 0 2 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22224-92-6 O=P(Oc1ccc(c(c1)C)SC)(OCC)NC(C)C 8.4406229 12.498018 -3.2975935 12.498018 0.0175471 0.6028623 303.364 281.188 303.10580 108 0 0.4584390 -0.4131702 0.4584390 0.4131702 1.4210526 2.1052632 2.5789474 2.9018754 465.201593 14.466255 12.096715 13.807638 8.897996 6.2650174 9.0324210 4.4217572 6.9637400 2.3072711 5.0870747 1.6226372 3.7510851 -0.48 1.092735e+04 16.573996 7.3416360 5.1882213 119.40521 4.523747 5.749512 0.000000 0.000000 0.000000 7.746488 4.523747 9.652343 0.000000 11.761885 0.000000 57.713271 10.937324 6.606882 13.612543 19.508373 0.000000 5.087295 0.000000 38.632273 12.862651 23.762553 0 5.749512 9.611042 0.000000 5.749512 19.508373 18.904492 9.088795 6.923737 26.334663 23.094585 0.000000 0.000000 0 47.56 7.746488 4.565048 0 6.041841 12.356394 5.563452 4.895484 18.685622 45.226082 5.087295 9.047494 23.3021897 1.671529 1.1763065 2.8595874 1.0949957 0.5557716 5.6633936 2.0220942 7.9239477 -3.2975935 0.5384615 19 1 4 0 0 0 1 0 1 4 1 6 7 0 0 0 1 4.23832 81.0922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
120928-09-8 n1cnc3ccccc3(c1OCCc2ccc(cc2)C(C)(C)C) 7.8735616 5.869608 0.1893890 5.869608 0.1893890 0.7090803 306.409 284.233 306.17321 118 0 0.2239495 -0.4767941 0.4767941 0.2239495 0.9130435 1.6521739 2.3913043 1.6484554 783.345889 16.286246 13.913042 13.913042 11.037825 7.9586815 7.9586815 6.7413557 6.7413557 3.9557471 3.9557471 2.5321018 2.5321018 -2.42 1.864982e+05 15.474723 6.3679838 3.6747377 136.91266 4.736863 6.327320 0.000000 5.879988 0.000000 0.000000 0.000000 9.967957 0.000000 0.000000 57.169414 28.674628 6.420822 17.509807 4.736863 10.902925 0.000000 9.967957 0.000000 32.607024 6.606882 65.985160 0 5.879988 4.736863 0.000000 5.879988 0.000000 16.574839 11.835812 0.000000 31.898115 54.858257 0.000000 10.902925 0 35.01 0.000000 0.000000 0 5.414991 12.486870 17.323747 11.126903 6.327320 24.265468 55.004637 4.736863 5.8696083 0.000000 8.5007978 0.9565560 3.7239766 0.6545479 16.6730611 2.4152226 7.2895631 0.0000000 0.3000000 23 0 3 0 0 0 2 1 3 3 0 3 4 0 0 0 3 4.54880 93.8790 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
122-14-5 O=N+c1ccc(OP(OC)(OC)=S)cc1C 7.5083888 10.632363 -2.7982460 10.632363 0.0282272 0.4679544 277.238 265.142 277.01738 94 0 0.3795196 -0.4241225 0.4241225 0.3795196 1.3529412 1.9411765 2.3529412 2.9896495 470.454059 13.052042 9.575968 11.286891 7.914833 4.5777065 7.1337451 3.1090518 6.2579907 2.0293806 4.4762670 1.1677577 2.0958606 -1.01 4.608980e+03 14.052539 5.5508452 3.4722754 103.89977 13.571241 5.749512 0.000000 0.000000 5.687386 6.718607 10.114318 0.000000 0.000000 0.000000 0.000000 19.056471 37.656270 4.923311 18.494553 24.212850 0.000000 0.000000 0.000000 6.923737 14.219595 33.876871 0 5.749512 4.523747 5.687386 5.749512 6.718607 19.142906 20.854350 17.038055 5.563452 18.199101 0.000000 0.000000 0 70.83 11.641918 10.114318 0 5.687386 11.312963 0.000000 32.418696 6.923737 0.000000 0.000000 25.378098 15.2868624 5.024586 10.1758596 10.6323629 0.5155014 0.3890123 4.3443519 0.0000000 -1.1791014 2.7827875 0.3333333 17 0 6 0 0 0 1 0 1 6 0 8 5 0 0 0 1 2.79932 66.7644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
39515-41-8 N#CC(OC(=O)C1C(C)(C)C1(C)(C))c3cccc(Oc2ccccc2)c3 8.8191216 12.550565 -0.9499784 12.550565 0.1226610 0.6900785 349.430 326.246 349.16779 134 0 0.3112266 -0.4573708 0.4573708 0.3112266 1.0000000 1.6153846 2.1923077 1.7389462 835.191124 18.949383 15.522811 15.522811 12.269205 8.7012321 8.7012321 7.8100189 7.8100189 5.7474366 5.7474366 3.5044882 3.5044882 -2.80 7.281809e+05 18.004989 6.4931070 3.1746627 153.91328 9.473726 17.568245 0.000000 6.103966 0.000000 5.969305 4.794537 0.000000 5.261892 0.000000 58.026784 35.095449 5.563452 5.917906 14.268263 5.969305 5.261892 0.000000 16.747887 33.798915 0.000000 60.160755 0 17.568245 4.736863 0.000000 11.499024 0.000000 5.969305 9.531400 28.079000 39.362367 54.597304 0.000000 0.000000 0 59.32 6.103966 10.056429 0 22.717192 17.062475 0.000000 0.000000 24.265468 30.331835 33.764170 9.473726 11.3252216 0.000000 12.5505647 9.5033307 0.3570329 0.7817082 18.5645418 -0.9499784 8.2009118 0.0000000 0.3636364 26 0 4 1 0 1 2 0 2 4 0 4 5 1 0 1 3 5.26898 98.4560 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
134098-61-6 O=C(OC(C)(C)C)c1ccc(cc1)CON=Cc3c(nn(c3(Oc2ccccc2))C)C 7.2824161 12.088884 -0.5267008 12.088884 0.2631785 0.3039367 421.497 394.281 421.20016 162 0 0.3381410 -0.4563701 0.4563701 0.3381410 1.0967742 1.7741935 2.4193548 1.6089716 1048.923618 22.432511 18.455243 18.455243 14.726165 9.9687755 9.9687755 8.0497204 8.0497204 4.2479212 4.2479212 2.7990395 2.7990395 -3.61 7.171253e+06 22.083690 9.4675577 6.1826445 181.78882 14.311314 17.957445 0.000000 5.879988 0.000000 5.969305 0.000000 9.476340 5.098682 0.000000 35.487548 57.523869 7.047672 23.035432 19.105852 12.183906 0.000000 9.780485 12.203385 39.902882 0.000000 76.981586 0 11.629500 4.736863 0.000000 11.629500 0.000000 27.565441 23.229005 6.923737 47.950031 59.753016 0.000000 0.000000 0 74.94 5.601051 4.794537 0 12.576187 17.192952 16.820831 0.000000 23.029138 77.207190 10.254395 14.311314 12.9867469 0.000000 17.5235967 8.4659726 2.3743282 0.9443486 16.5508185 1.5929293 7.6627550 1.8151709 0.2916667 31 0 7 0 0 0 2 1 3 7 0 7 7 0 0 0 3 5.02682 118.4545 0 0 0 0 0 2 0 0 0 0 1 1 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
272451-65-7 O=C(Nc1ccc(cc1C)C(F)(C(F)(F)F)C(F)(F)F)c2cccc(c2(C(=O)NC(C)(C)CS(=O)(=O)C))I 7.0559132 14.381170 -6.2953095 14.381170 0.1404007 0.2901305 682.396 660.220 682.02332 210 0 0.4354443 -0.3460841 0.4354443 0.3460841 0.9210526 1.4736842 1.9473684 2.4341913 1342.510455 29.482763 20.236166 23.210161 16.999638 10.5359671 13.6752298 9.2083097 12.5106797 5.2138727 7.3588956 3.7014140 5.8276223 -2.43 3.501628e+07 31.785768 10.6190805 6.9522411 226.97161 10.633577 9.837253 0.000000 0.000000 11.814360 18.021357 9.589074 12.808212 26.342490 0.000000 18.199101 67.124635 26.615714 16.879757 48.739777 49.929870 0.000000 5.316789 0.000000 44.331494 17.325411 62.222191 0 0.000000 10.633577 36.420292 0.000000 22.590871 50.132301 15.506013 10.493920 45.690355 36.398202 0.000000 0.000000 0 92.34 56.528200 48.739777 0 28.444108 15.702916 13.179506 32.046576 22.590871 0.000000 10.633577 0.000000 116.5009458 1.766004 26.0233248 4.8382338 -9.4541342 -2.1428259 5.4477259 -11.6084366 3.9868876 -3.4877250 0.3913043 38 2 6 0 0 0 2 0 2 4 2 15 7 0 0 0 2 5.69432 134.4432 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 2 0 0 0 0 0 0 0 0 7 0 2 0 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
101463-69-8 O=C(NC(=O)c1c(F)cccc1(F))Nc3ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc3(F) 10.0554304 14.313556 -4.6095226 14.313556 0.1623880 0.4102743 488.771 477.683 488.03624 172 0 0.4159665 -0.4556972 0.4556972 0.4159665 0.8787879 1.5454545 2.1212121 1.6833989 1212.857245 24.336134 16.066649 16.822578 15.451416 8.8594569 9.2374214 6.3915818 6.7987819 4.0926526 4.3880221 2.5815145 2.8006329 -3.73 1.203531e+07 23.923162 9.4085973 5.7458716 186.47321 10.053652 34.514138 0.000000 0.000000 5.907180 12.207413 10.111326 17.965782 13.171245 0.000000 17.667307 42.464570 6.066367 16.273471 40.668428 29.226620 0.000000 5.316789 0.000000 6.176298 5.316789 88.198502 0 11.499024 15.370440 36.824414 11.499024 11.600940 11.938294 6.176298 17.451663 15.921440 54.597304 5.022633 0.000000 0 67.43 52.380544 35.931565 0 16.521657 6.066367 48.530937 0.000000 5.316789 5.316789 0.000000 16.337803 84.8692432 5.777097 23.8078012 3.2659033 -2.4241988 -5.1758499 6.6839713 -4.6095226 0.0000000 0.0000000 0.0476190 33 2 5 0 0 0 3 0 3 3 2 12 4 0 0 0 3 6.53030 105.7709 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 2 0 0 0 0 0 0 0 0 3 0 3 0 1 0 0 0 0 3 0 0 0 0 0 0 1 0 0 7 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
144740-54-5 COC1=CC(=NC(=N1)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)OC.[Na+] 2.8299422 12.939971 -5.1965684 12.939971 0.0000000 0.3950037 487.348 474.244 487.03855 168 0 1.0000000 -0.4808039 1.0000000 0.4808039 1.0312500 1.5937500 2.0625000 0.0000051 1092.833167 23.396977 16.920785 19.737282 14.405564 7.8356254 9.2756888 5.3113263 6.8307315 3.3195997 4.5256556 2.0000922 2.9934990 -2.69 3.428464e+06 27.344118 10.7542411 6.6519049 200.77128 24.249472 5.693928 17.005414 21.783268 0.000000 41.702890 4.794537 18.196313 23.139202 0.000000 0.000000 12.132734 0.000000 32.959211 74.945991 27.972050 0.000000 14.951936 0.000000 11.202258 26.646181 34.178576 0 11.759977 44.347800 23.914122 11.759977 0.000000 56.699545 20.936453 0.000000 16.051917 23.225061 0.000000 4.722095 0 160.77 50.431688 31.178117 0 41.317263 12.132734 7.109797 20.285962 0.000000 5.316789 24.410893 9.473726 80.5504321 0.000000 34.1699121 0.4688719 -2.4846748 -1.9058562 0.5728363 -5.0355517 0.0000000 -1.8359698 0.2666667 32 1 12 0 0 0 0 2 2 10 1 17 6 0 0 0 2 -1.00730 95.2780 0 0 0 0 0 3 0 0 0 0 2 2 0 0 0 4 1 0 0 0 0 0 0 0 0 3 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 3 0 0 3 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1
22259-30-9 O=C(Oc1cccc(N=CN(C)C)c1)NC 8.1145129 10.978620 -0.4919082 10.978620 0.4655149 0.6230761 221.260 206.140 221.11643 86 0 0.4118396 -0.4102828 0.4118396 0.4102828 1.5000000 2.2500000 2.8750000 2.7457539 388.570994 11.966255 9.597675 9.597675 7.613392 4.8181714 4.8181714 3.3450559 3.3450559 1.6700384 1.6700384 0.9675091 0.9675091 -2.04 3.496995e+03 12.031633 5.7471786 3.9964614 94.73620 14.953561 5.749512 0.000000 0.000000 0.000000 6.093240 0.000000 9.786942 0.000000 0.000000 6.066367 12.132734 27.209383 12.025922 9.531400 18.119162 0.000000 10.216698 4.992405 0.000000 21.143016 24.265468 0 5.749512 10.053652 10.481924 5.749512 0.000000 38.474701 0.000000 0.000000 0.000000 29.257873 0.000000 0.000000 0 53.93 6.093240 4.794537 0 0.000000 5.749512 5.687386 7.047672 24.537637 25.061621 10.309193 4.736863 4.9734595 0.000000 16.9930293 2.3753279 0.7315769 0.4655149 6.9965051 1.1876608 0.0000000 5.2769257 0.2727273 16 1 5 0 0 0 1 0 1 3 1 5 3 0 0 0 1 1.62620 63.3647 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
77182-82-2 O=C(O)C(N)CCP(=O)(O)C 2.4332619 10.648695 -3.1026157 10.648695 0.0412037 0.5161642 181.128 169.032 181.05039 66 0 0.3199844 -0.4800863 0.4800863 0.3199844 1.7272727 2.1818182 2.4545455 3.7209846 186.921439 9.068914 6.227051 7.121479 4.827186 3.1040032 5.3960343 2.5079851 5.0571435 1.1721950 2.2601816 0.5020997 1.2593486 -0.38 1.407455e+02 10.620000 3.8533228 6.0358004 64.66517 15.733607 6.041841 7.368828 0.000000 0.000000 5.969305 9.359585 0.000000 0.000000 0.000000 0.000000 6.420822 12.826736 0.000000 19.359524 13.338133 0.000000 0.000000 5.733668 12.462663 12.826736 0.000000 0 0.000000 5.733668 0.000000 0.000000 7.368828 34.837821 9.359585 0.000000 6.420822 0.000000 0.000000 0.000000 0 100.62 19.379974 9.359585 0 12.582732 0.000000 0.000000 6.664826 0.000000 0.000000 0.000000 15.733607 10.6486952 0.000000 18.8752198 8.2825054 5.0918981 -1.1403241 -1.0320139 0.0000772 1.1821136 -3.1026157 0.8000000 11 4 5 0 0 0 0 0 0 3 3 6 4 0 0 0 0 -0.31140 40.8445 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3861-47-0 N#Cc1cc(c(OC(=O)CCCCCCC)c(c1)I)I 7.6550773 11.810163 -0.1925573 11.810163 0.1925573 0.2299819 497.114 479.978 496.93487 108 0 0.3107505 -0.4242463 0.4242463 0.3107505 1.2000000 1.8000000 2.3500000 2.5216011 486.080357 14.957819 11.416980 15.731977 9.578917 6.6793044 8.8368027 4.5191038 6.8434852 2.8277334 4.4303216 1.7596985 3.7480107 -0.36 2.389061e+04 17.690917 9.5534814 5.9546906 146.90721 4.736863 0.000000 5.749512 0.000000 0.000000 5.969305 4.794537 0.000000 5.261892 0.000000 32.607024 63.735297 6.420822 18.773037 9.531400 51.151046 5.261892 0.000000 0.000000 45.448667 0.000000 24.836550 0 11.818733 4.736863 0.000000 5.749512 45.181741 5.969305 4.794537 18.471477 51.012118 12.132734 0.000000 0.000000 0 50.09 0.000000 4.794537 0 5.969305 17.733785 19.982008 19.262465 12.132734 0.000000 58.174700 9.998755 7.0119403 4.182456 11.8101625 8.8818170 0.5816339 0.3803670 5.5504150 6.0048616 2.1696798 0.0000000 0.4666667 20 0 3 0 0 0 1 0 1 3 0 5 7 0 0 0 1 5.03338 95.6020 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0
881685-58-1 O=C(Nc1cccc2c1C3CCC2C3C(C)C)c4cn(nc4C(F)F)C 6.9121979 13.166269 -2.7779887 13.166269 0.0660472 0.8475852 359.420 336.236 359.18092 138 0 0.2824621 -0.3216076 0.3216076 0.2824621 1.2692308 2.0000000 2.6923077 1.6730158 858.736342 18.585058 15.168970 15.168970 12.379918 9.1394938 9.1394938 7.7766837 7.7766837 5.9547011 5.9547011 5.1139332 5.1139332 -2.24 1.149103e+06 17.187738 6.1797237 2.5402594 151.14089 5.316789 5.693928 0.000000 0.000000 12.332624 0.000000 9.476340 8.780830 5.098682 0.000000 25.980208 53.706538 18.931902 5.563452 13.575367 11.594566 0.000000 9.780485 18.883484 44.950375 5.316789 46.780227 0 0.000000 5.316789 14.468216 0.000000 0.000000 15.687665 7.047672 11.835812 72.129194 24.395945 0.000000 0.000000 0 46.92 18.026553 13.575367 0 5.563452 23.671624 12.108208 35.474043 0.000000 12.132734 30.329312 0.000000 27.5851000 0.000000 12.6763846 6.6105078 2.7440274 1.6322101 5.9820356 0.8903523 4.5092725 1.5367764 0.5000000 26 1 4 2 0 2 1 1 2 3 1 6 4 1 0 1 4 4.85680 95.6042 0 0 0 0 0 2 0 0 0 0 1 1 0 0 0 2 1 0 0 0 0 0 0 0 0 2 0 1 0 1 1 0 0 0 1 0 5 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
21609-90-5 O(c1cc(c(cc1Cl)Br)Cl)P(OC)(c2ccccc2)=S 8.3139410 6.154265 -2.6614727 6.154265 0.4110214 0.4941704 412.072 401.992 409.86995 106 0 0.2683967 -0.4385352 0.4385352 0.2683967 1.1000000 1.7500000 2.3500000 2.4106086 666.920774 14.750712 10.347304 15.156082 9.459344 5.5160326 9.7030637 3.8036173 8.9735607 2.5061169 7.1502035 1.5096971 4.3386543 -0.09 2.988001e+04 16.283444 6.7803151 3.5634874 140.84787 9.047494 5.749512 0.000000 0.000000 6.491672 0.000000 0.000000 0.000000 0.000000 0.000000 41.400981 45.935901 22.953424 10.045267 9.047494 62.734892 0.000000 0.000000 0.000000 0.000000 7.109797 56.982556 0 5.749512 9.828287 0.000000 5.749512 45.623496 7.109797 16.330603 0.000000 0.000000 46.937289 10.045267 0.000000 0 18.46 6.491672 0.000000 0 0.000000 20.267498 5.304540 7.109797 12.132734 30.331835 15.929944 44.056230 12.0096833 21.052345 0.0000000 1.7279664 0.0000000 0.4110214 12.7083270 0.0000000 -2.6614727 1.5299071 0.0769231 20 0 2 0 0 0 2 0 2 3 0 7 4 0 0 0 2 5.41610 92.1600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
121-75-5 O=C(OCC)CC(C(=O)OCC)SP(OC)(OC)=S 8.6739420 11.802090 -2.6486008 11.802090 0.1225694 0.4701972 330.364 311.212 330.03607 112 0 0.3196938 -0.4659276 0.4659276 0.3196938 1.1578947 1.6842105 2.1052632 4.8078107 340.911579 14.888905 11.411870 13.939291 8.918363 5.6410328 9.7639211 3.1676068 9.7823491 1.9104287 7.7781411 1.0865661 4.9524148 -0.14 9.559020e+03 18.860000 9.7150299 7.2691825 121.96591 18.521220 5.249938 0.000000 5.693538 0.000000 11.938611 9.589074 0.000000 0.000000 0.000000 11.381725 25.654331 14.219595 19.634586 28.110295 40.820729 0.000000 0.000000 0.000000 25.518234 27.433359 0.000000 0 0.000000 0.000000 0.000000 0.000000 17.075262 44.621908 39.917151 0.000000 20.268296 0.000000 0.000000 0.000000 0 71.06 22.882086 9.589074 0 19.634586 0.000000 11.381725 14.219595 13.847474 0.000000 0.000000 30.328076 19.9180075 6.171662 23.2801348 -0.7872840 -2.6486008 -1.0086229 0.0000000 -0.1225694 3.8562879 2.8132067 0.8000000 19 0 6 0 0 0 0 0 0 8 0 9 9 0 0 0 0 2.12180 77.5650 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
123-33-1 O=C1C=CC(=O)NN1 3.0173899 10.195972 -0.3012963 10.195972 0.3012963 0.4546940 112.088 108.056 112.02728 42 0 0.2620974 -0.2681265 0.2681265 0.2620974 1.0000000 1.3750000 1.6250000 3.4364670 219.361954 5.983128 3.971197 3.971197 3.787694 2.0689319 2.0689319 1.3118349 1.3118349 0.6949824 0.6949824 0.3579079 0.3579079 -1.32 7.079892e+01 4.829701 1.6512035 0.8412054 44.16220 0.000000 0.000000 0.000000 0.000000 11.118534 0.000000 19.786438 0.000000 0.000000 0.000000 0.000000 0.000000 12.132734 0.000000 0.000000 0.000000 0.000000 10.197364 0.000000 0.000000 0.000000 32.840342 0 0.000000 11.118534 0.000000 0.000000 0.000000 10.197364 0.000000 0.000000 0.000000 21.721809 0.000000 0.000000 0 65.72 0.000000 9.589074 0 11.118534 0.000000 0.000000 12.132734 0.000000 0.000000 10.197364 0.000000 0.0000000 0.000000 20.3919444 4.2129630 -0.6025926 0.0000000 2.3310185 0.0000000 0.0000000 0.0000000 0.0000000 8 2 4 0 0 0 0 1 1 2 2 4 0 0 0 0 1 -0.93680 27.6834 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2032-65-7 O=C(Oc1cc(c(c(c1)C)SC)C)NC 7.4497483 11.019735 -0.4391652 11.019735 0.4391652 0.7864413 225.313 210.193 225.08235 82 0 0.4118387 -0.4103436 0.4118387 0.4103436 1.3333333 1.8666667 2.2666667 2.9808900 353.845825 11.422285 9.379445 10.195942 7.078917 4.6294454 5.8541903 3.2298373 4.0463339 2.0526405 3.1048393 1.4495119 2.2113136 -1.16 1.924947e+03 11.912254 5.0711520 2.8922204 94.20415 10.053652 5.749512 0.000000 0.000000 0.000000 6.093240 0.000000 4.794537 0.000000 11.761885 0.000000 43.362881 11.943155 0.000000 9.531400 17.855125 0.000000 5.316789 0.000000 18.742958 13.303441 23.259637 0 5.749512 10.053652 4.794537 5.749512 11.761885 19.396681 0.000000 13.847474 11.126903 17.028218 0.000000 0.000000 0 38.33 6.093240 4.794537 0 0.000000 5.749512 11.126903 11.943155 11.761885 32.235978 5.316789 4.736863 5.0653808 1.699272 12.2551574 2.4146063 2.2525983 0.5853241 3.7382407 1.5971592 4.0189361 1.5399918 0.3636364 15 1 3 0 0 0 1 0 1 3 1 4 2 0 0 0 1 2.74354 62.7807 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
16752-77-5 O=C(ON=C(C)SC)NC 7.3293443 10.382504 -0.5477778 10.382504 0.5477778 0.2710825 162.214 152.134 162.04630 58 0 0.4326134 -0.3226578 0.4326134 0.3226578 1.7000000 2.3000000 2.7000000 3.6080444 146.583377 7.983128 6.171958 6.988455 4.701907 2.6768017 3.9015466 1.4431738 2.4422446 0.7566452 1.4220032 0.1886445 0.3004479 -0.71 1.471575e+02 9.290000 5.1047933 4.1968143 63.99642 5.316789 5.043717 0.000000 0.000000 0.000000 6.093240 4.837589 4.794537 0.000000 11.761885 5.155713 13.179506 7.047672 0.000000 9.632126 22.898842 0.000000 5.316789 5.155713 6.923737 13.303441 0.000000 0 0.000000 5.316789 4.794537 0.000000 11.761885 24.440398 4.837589 0.000000 6.923737 5.155713 0.000000 0.000000 0 50.69 6.093240 4.794537 0 0.000000 5.043717 0.000000 18.809557 6.923737 6.255769 15.310090 0.000000 0.0000000 1.422247 14.7434297 6.4595559 0.0000000 0.0000000 0.0000000 1.3054403 1.7575463 1.4784477 0.6000000 10 1 4 0 0 0 0 0 0 4 1 5 1 0 0 0 0 1.03880 42.1647 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
4726-14-1 O=N+c1cc(cc(c1N(CCC)CCC)N+[O-])S(=O)(=O)C 8.2373175 11.656292 -3.8092969 11.656292 0.1425000 0.5234502 345.377 326.225 345.09946 128 0 0.3004728 -0.3603640 0.3603640 0.3004728 1.0000000 1.3913043 1.6521739 3.7696565 675.415196 17.784093 13.182507 13.999003 10.628446 7.0481925 8.9396041 5.0835649 7.0993005 3.1680162 4.2600232 2.2707632 2.9221759 -2.23 6.231426e+04 18.818146 7.3566522 4.3761032 133.67718 4.899910 0.000000 15.524639 0.000000 0.000000 11.374773 20.228637 8.417797 0.000000 0.000000 13.847474 12.841643 31.478016 14.742106 18.264419 26.899412 0.000000 0.000000 0.000000 31.584601 24.245192 32.361371 0 0.000000 4.899910 17.062159 0.000000 0.000000 37.609701 9.837253 20.228637 26.689118 17.028218 0.000000 0.000000 0 123.66 35.954131 28.646434 0 5.687386 25.931156 18.388503 0.000000 4.899910 13.847474 0.000000 0.000000 23.3125847 0.000000 22.2560138 22.7003760 -1.2785648 0.0000000 1.7698148 2.1345092 4.4978965 -3.8092969 0.5384615 23 0 9 0 0 0 1 0 1 7 0 10 8 0 0 0 1 2.53290 85.6556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
116714-46-6 O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(OC(F)(F)C(F)OC(F)(F)F)c(c2)Cl 6.9291810 13.535442 -5.7081796 13.535442 0.2700816 0.5307025 492.706 483.634 492.01231 174 0 0.5248553 -0.4269351 0.5248553 0.4269351 1.0000000 1.5937500 2.1250000 2.0519552 998.281343 24.267220 15.076125 15.832054 14.692196 8.0071247 8.3850892 5.6936101 6.1008102 3.3539914 3.6493609 2.0829158 2.3020342 -3.13 4.050922e+06 25.133344 9.5634551 6.6838705 177.59062 10.053652 22.947405 0.000000 0.000000 5.907180 24.859799 10.111326 22.702645 8.780830 13.171245 17.667307 30.331835 5.687386 5.022633 54.186121 29.226620 0.000000 5.316789 0.000000 18.828684 5.316789 58.618729 0 5.749512 15.370440 45.605244 5.749512 11.600940 30.766978 4.736863 11.634442 10.357989 36.398202 5.022633 0.000000 0 76.66 58.737017 44.712395 0 5.687386 6.066367 30.331835 0.000000 5.316789 5.316789 9.473726 11.600940 109.0051026 5.618231 23.6298313 2.8601161 -1.3177537 -4.9251052 3.4268424 -15.0194867 0.0000000 0.0000000 0.1764706 32 2 6 0 0 0 2 0 2 4 2 15 6 0 0 0 2 5.38370 91.9059 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 2 0 0 0 0 0 0 0 0 6 0 3 0 1 0 0 0 0 2 0 0 0 0 0 0 2 0 0 9 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
42874-03-3 O=N+c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2(OCC) 6.7010400 12.604439 -4.5162059 12.604439 0.0110795 0.5238825 361.703 350.615 361.03287 128 0 0.4159665 -0.4870156 0.4870156 0.4159665 1.1666667 1.8750000 2.4166667 2.3103903 764.869763 17.905413 12.263273 13.019202 11.218564 6.6789062 7.0568707 4.5646757 4.9718759 2.9148257 3.2101953 1.8667902 2.0859087 -2.48 1.501212e+05 17.867353 6.9587136 4.0777717 139.26326 9.473726 11.499024 0.000000 5.749512 0.000000 11.863685 10.114318 0.000000 13.171245 0.000000 11.600940 31.189205 12.132734 22.116278 27.568282 17.288326 0.000000 0.000000 0.000000 13.100036 6.606882 57.098605 0 17.248535 9.473726 18.858631 17.248535 11.600940 11.530193 6.176298 10.114318 12.487189 36.398202 5.022633 0.000000 0 61.60 16.663061 23.285563 0 34.565437 0.000000 18.199101 18.199101 6.923737 0.000000 0.000000 21.074666 48.3772559 5.803534 10.2976384 10.6738140 -1.1516008 0.1201028 6.4001091 -4.5162059 1.8564634 0.0000000 0.2000000 24 0 5 0 0 0 2 0 2 4 0 9 5 0 0 0 2 5.45800 80.7934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 2 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
72-56-0 c1cc(ccc1CC)C(c2ccc(cc2)CC)C(Cl)Cl 7.2322618 6.225595 -0.4491175 6.225595 0.0232829 0.6172083 307.264 287.104 306.09421 106 0 0.1182231 -0.1043364 0.1182231 0.1043364 0.7000000 1.0500000 1.3000000 2.3332778 478.849610 14.535169 11.943645 13.455503 9.651397 7.1111741 7.9840457 5.0023959 6.1661774 3.7461448 4.2500974 2.4047589 2.9866732 -0.98 3.719608e+04 15.409620 7.1499534 3.5616587 131.28468 0.000000 4.836270 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23.201880 62.378411 35.095449 5.917906 0.000000 0.000000 23.201880 0.000000 0.000000 0.000000 37.443293 0.000000 70.784742 0 0.000000 0.000000 0.000000 0.000000 23.201880 4.836270 12.841643 0.000000 42.019186 48.530937 0.000000 0.000000 0 0.00 4.836270 0.000000 0 5.917906 0.000000 12.841643 22.253806 0.000000 0.000000 62.378411 23.201880 0.0000000 12.451191 -0.4491175 0.0000000 4.9925450 0.0232829 17.1424424 2.0859568 4.3092552 0.0000000 0.3333333 20 0 0 0 0 0 2 0 2 0 0 2 5 0 0 0 2 5.74700 88.9770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2310-17-0 O=C2Oc1cc(ccc1N2CSP(OCC)(OCC)=S)Cl 8.6964272 11.919139 -2.4452470 11.919139 0.3102614 0.6822621 367.816 352.696 366.98686 116 0 0.4202248 -0.4076274 0.4202248 0.4076274 1.3809524 2.0476190 2.6666667 2.2526661 719.605993 15.457819 11.575253 14.858602 9.987312 6.3133656 10.9201641 3.9490090 10.6649730 2.5496795 8.1322145 1.7189351 6.1455385 -0.30 5.075111e+04 17.060169 7.3092478 4.1208882 136.01856 13.464645 0.000000 5.583020 5.693538 0.000000 5.756063 4.567100 4.794537 0.000000 0.000000 11.600940 49.168789 11.089000 24.607253 13.464645 51.582779 0.000000 4.567100 0.000000 19.724263 13.213764 33.772334 0 0.000000 5.756063 0.000000 0.000000 28.676202 17.780864 26.731139 0.000000 13.847474 27.410789 5.022633 11.099721 0 53.60 11.449600 4.794537 0 0.000000 35.212907 0.000000 15.948824 18.199101 13.847474 0.000000 36.872441 17.7443921 12.622707 11.9191391 0.5183350 -1.3196281 -0.1394482 5.0652817 0.0000000 4.6725545 0.0000000 0.4166667 21 0 5 0 0 0 1 1 2 7 0 9 7 0 0 0 2 4.23610 90.6120 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
732-11-6 O=C1c2ccccc2(C(=O)N1CSP(OC)(OC)=S) 8.2005085 12.089156 -2.4780777 12.089156 0.1302623 0.6141947 317.328 305.232 316.99454 102 0 0.2618167 -0.3249971 0.3249971 0.2618167 1.1578947 1.6315789 2.0526316 2.1502394 534.568542 14.043606 10.360425 12.887845 9.020986 5.3345084 9.5633424 3.6544809 10.1479081 2.6703473 8.2873023 1.6647732 4.3434569 -0.72 2.199472e+04 14.684177 5.7265589 2.7532560 119.72520 9.047494 0.000000 0.000000 5.693538 11.814360 0.000000 14.488984 0.000000 0.000000 0.000000 12.132734 35.321315 14.219595 17.003691 18.636569 40.696478 0.000000 4.899910 0.000000 0.000000 20.096384 35.392371 0 0.000000 0.000000 0.000000 0.000000 17.075262 36.810653 20.854350 0.000000 20.715977 24.265468 0.000000 0.000000 0 55.84 5.693538 9.589074 0 17.691148 11.126903 16.281634 14.219595 24.265468 0.000000 0.000000 20.854350 10.2235289 6.347983 25.3394462 0.0000000 -1.6239381 -0.4774115 6.7466371 0.0000000 0.0000000 2.9159763 0.2727273 19 0 5 0 1 1 1 0 1 6 0 8 5 0 0 0 2 2.49060 77.7030 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23103-98-2 O=C(Oc1nc(nc(c1C)C)N(C)C)N(C)C 7.1467298 11.486594 -0.4482351 11.486594 0.3054630 0.7749931 238.291 220.147 238.14298 94 0 0.4155543 -0.3906512 0.4155543 0.3906512 1.1176471 1.7058824 2.1764706 3.0973378 429.724762 13.162772 11.105351 11.105351 7.824275 5.2428676 5.2428676 4.1959935 4.1959935 2.2818868 2.2818868 1.0616413 1.0616413 -1.85 4.125692e+03 13.216007 4.9872425 3.0546792 101.22003 14.536682 0.000000 0.000000 11.828328 0.000000 6.093240 0.000000 9.778516 4.983979 0.000000 0.000000 13.847474 39.448067 0.000000 9.531400 12.041579 0.000000 14.867867 0.000000 13.847474 33.090598 11.257380 0 5.879988 9.636773 10.742876 5.879988 0.000000 49.151795 0.000000 13.847474 11.257380 0.000000 0.000000 0.000000 0 58.56 6.093240 4.794537 0 0.000000 11.828328 11.257380 4.899910 18.995254 27.942818 9.967957 4.736863 5.1874537 0.000000 23.0983371 0.0000000 1.5657927 0.8282927 0.0000000 -0.4482351 3.6845796 6.9171126 0.5454545 17 0 6 0 0 0 0 1 1 5 0 6 2 0 0 0 1 1.21984 65.5440 0 0 0 0 0 2 0 0 0 0 1 1 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
29232-93-7 n1c(OP(OC)(OC)=S)cc(nc1N(CC)CC)C 9.1626213 5.564650 -2.7653470 5.564650 0.3763272 0.7173722 305.340 285.180 305.09630 108 0 0.3807800 -0.4054899 0.4054899 0.3807800 1.2105263 1.7894737 2.2631579 3.0607197 460.498674 14.466255 11.913411 13.624335 8.974006 5.9929708 8.5490094 3.7235026 6.8724415 2.5177395 4.9408664 1.4827962 2.3326670 -0.75 1.323784e+04 16.304794 7.1445201 4.3840755 118.90569 18.471151 0.000000 0.000000 11.828328 0.000000 6.718607 0.000000 4.983979 4.983979 0.000000 0.000000 20.771212 50.876259 0.000000 13.571241 24.473803 0.000000 9.967957 0.000000 20.771212 32.209018 11.760295 0 5.879988 9.423657 5.948339 5.879988 6.718607 37.277065 20.854350 6.923737 19.541402 6.066367 0.000000 0.000000 0 56.71 6.718607 0.000000 0 0.000000 11.828328 18.783441 14.219595 6.066367 25.671121 9.967957 25.378098 15.7471372 5.165771 10.7699535 0.0000000 0.8061631 0.9955458 1.7143750 0.0000000 4.8494145 2.9238621 0.6363636 19 0 6 0 0 0 0 1 1 7 0 8 7 0 0 0 1 2.52732 79.2610 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23031-36-9 O=C(OC1C(=C(C(=O)C1)CC#C)C)C2C(C=C(C)C)C2(C)(C) 7.6852275 12.459903 -0.4378675 12.459903 0.0038478 0.4535778 300.398 276.206 300.17254 118 0 0.3102366 -0.4570906 0.4570906 0.3102366 1.4545455 2.0909091 2.6363636 2.0722723 609.081779 16.654336 14.025710 14.025710 10.195613 7.7157006 7.7157006 7.1641345 7.1641345 4.8811102 4.8811102 3.3405933 3.3405933 -1.82 6.279859e+04 16.548798 5.7581583 2.8778948 132.35316 4.736863 6.103966 5.783245 0.000000 0.000000 5.969305 9.589074 0.000000 0.000000 12.343784 25.496599 37.677213 11.993926 12.338728 14.325937 11.752550 0.000000 0.000000 17.250803 53.564296 0.000000 22.795334 0 12.343784 0.000000 0.000000 0.000000 0.000000 17.856517 14.325937 29.594587 47.460329 22.795334 0.000000 0.000000 0 43.37 6.103966 9.589074 0 35.424174 11.993926 5.573105 5.573105 0.000000 20.771212 25.843929 11.160213 5.6264602 0.000000 24.3948663 0.0000000 2.5810076 2.3917551 0.0000000 7.5311422 10.0581019 0.0000000 0.5789474 22 0 3 2 0 2 0 0 0 3 0 3 4 1 0 1 2 3.44920 85.8460 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
2312-35-8 O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C) 7.3985848 11.738733 -1.8340939 11.738733 0.0286505 0.7296175 350.480 324.272 350.15518 132 0 0.3054761 -0.4876742 0.4876742 0.3054761 1.1666667 1.7916667 2.3750000 1.9762330 582.869730 17.579140 14.618227 15.434724 11.397197 8.3276294 9.3276294 7.0202510 7.8566516 4.0904037 4.8050336 2.7268449 3.3686532 -1.35 1.930594e+05 18.981115 8.6602742 5.6249052 147.30194 4.736863 24.564327 0.000000 0.000000 0.000000 11.361316 8.366171 0.000000 4.208899 6.423350 45.245202 42.373641 0.000000 0.000000 17.311932 11.361316 0.000000 0.000000 0.000000 64.077421 6.606882 29.828920 0 18.093296 4.736863 0.000000 5.749512 0.000000 23.023713 25.142478 12.343784 52.017950 24.265468 0.000000 0.000000 0 44.76 11.361316 4.208899 0 24.229805 0.000000 31.432798 5.563452 0.000000 12.132734 38.824380 19.526384 28.2139002 -1.834094 0.0000000 0.0000000 1.3707248 3.0822029 8.1394052 8.4889017 6.5111813 0.0000000 0.5789474 24 0 4 1 0 1 1 0 1 4 0 5 6 1 0 1 2 3.91920 95.8264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
175013-18-0 O=C(OC)N(OC)c1ccccc1COc2nn(cc2)c3ccc(cc3)Cl 7.3845438 11.866907 -0.6278090 11.866907 0.1990663 0.5917333 387.823 369.679 387.09858 140 0 0.4380365 -0.4716453 0.4716453 0.4380365 1.1111111 1.8518519 2.5555556 1.7414871 911.328049 19.225404 14.833208 15.589137 13.117724 8.0660060 8.4439705 5.4393327 5.8757685 3.7647647 4.0167410 2.4586652 2.5846534 -3.03 1.851548e+06 18.751937 8.5691991 4.3895340 161.13189 9.473726 6.606882 0.000000 5.879988 0.000000 6.093240 4.837589 9.476340 5.063218 5.098682 29.800041 30.331835 22.849295 25.594368 19.105852 23.381566 0.000000 9.780485 0.000000 6.606882 19.282813 71.380232 0 11.567375 9.800081 10.481924 5.879988 11.600940 30.093320 16.181334 0.000000 5.563452 60.794147 5.022633 5.687386 0 65.82 6.093240 4.794537 0 6.606882 16.590008 16.314055 14.219595 41.210482 24.265468 5.098682 25.912254 12.1945093 5.905442 16.9929571 6.1061166 2.1395151 0.4461000 16.2833934 1.1642380 0.1990663 2.6797733 0.1578947 27 0 7 0 0 0 2 1 3 6 0 8 6 0 0 0 3 4.23890 101.2410 0 0 0 0 0 2 0 0 0 0 1 1 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 2 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
96489-71-3 O=C1C(=C(C=NN1C(C)(C)C)SCc2ccc(cc2)C(C)(C)C)Cl 8.5622691 12.357761 -0.3822353 12.357761 0.1491767 0.6981585 364.942 339.742 364.13761 130 0 0.2866627 -0.2660232 0.2866627 0.2660232 1.0833333 1.6666667 2.1666667 2.1554881 767.924514 18.120956 15.182746 16.755172 10.998037 8.0049139 9.3684769 7.9461774 9.3413186 3.7366349 5.3121641 2.2581789 3.4010199 -1.26 1.220401e+05 19.069887 6.9278542 4.4241925 152.97860 0.000000 5.022633 0.000000 0.000000 5.559267 0.000000 4.794537 4.681803 5.098682 11.761885 56.637620 37.313105 5.752854 16.631252 0.000000 23.362825 0.000000 9.780485 0.000000 63.144676 0.000000 56.965652 0 0.000000 5.559267 0.000000 0.000000 23.362825 9.780485 16.706769 0.000000 52.669326 40.152332 5.022633 0.000000 0 34.89 0.000000 4.794537 0 21.535816 0.000000 10.648337 27.570591 6.196844 20.771212 50.135362 11.600940 1.4280937 7.800770 13.0818947 4.5144194 2.0354945 0.7547560 8.5806126 1.6837037 12.3980329 0.0000000 0.4736842 24 0 3 0 0 0 1 1 2 4 0 5 3 0 0 0 2 5.24150 103.2060 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
179101-81-6 FC(F)(F)c2cnc(OCCCOc1c(cc(OCC=C(Cl)Cl)cc1Cl)Cl)cc2 8.1114129 12.476529 -4.4381449 12.476529 0.0795014 0.3562798 491.120 477.008 488.96799 158 0 0.4173935 -0.4903165 0.4903165 0.4173935 1.0000000 1.6551724 2.2068966 1.7903277 818.230358 21.440947 14.610238 17.633954 13.663722 8.0840619 9.5959198 5.4541659 7.2764305 3.3081232 4.1782334 2.0019978 2.7041362 -1.54 1.661933e+06 23.736158 11.0152023 8.0087332 184.62344 14.210589 16.847862 5.749512 5.879988 0.000000 6.176298 0.000000 4.983979 13.171245 0.000000 46.403760 12.142387 30.816766 28.822482 27.381834 46.403760 0.000000 4.983979 0.000000 12.597120 19.820646 56.638518 0 17.379012 14.210589 13.171245 17.379012 46.403760 24.804624 6.176298 0.000000 11.984273 41.029800 10.045267 0.000000 0 40.58 11.739750 13.171245 0 45.986881 18.367177 12.132734 18.208754 0.000000 0.000000 4.983979 60.614348 53.7244774 23.280304 3.6144278 0.4977305 -0.8410460 0.7739042 5.1154473 -1.8415437 0.5374094 0.0000000 0.2777778 29 0 4 0 0 0 1 1 2 4 0 11 9 0 0 0 2 6.95290 106.5920 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 3 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 0
124495-18-7 Fc3ccc(Oc2ccnc1cc(cc(c12)Cl)Cl)cc3 6.5856581 12.885649 -0.3178235 12.885649 0.3178235 0.6257420 308.139 300.075 306.99670 100 0 0.1393662 -0.4565481 0.4565481 0.1393662 1.0000000 1.7500000 2.5000000 2.0944529 774.675567 14.112520 10.108158 11.620015 9.631030 5.8050769 6.5610058 4.1468080 4.9904439 2.7615634 3.2778725 1.8890155 2.4648132 -1.84 4.291735e+04 13.157378 5.2701740 2.5504865 124.27542 4.736863 17.316244 0.000000 0.000000 0.000000 0.000000 4.983979 4.390415 0.000000 0.000000 23.201880 42.464570 11.219477 15.925558 9.127278 34.104805 0.000000 4.983979 0.000000 0.000000 0.000000 64.523900 0 11.499024 4.736863 4.390415 11.499024 23.201880 4.983979 0.000000 5.817221 0.000000 48.661413 10.045267 10.902925 0 22.12 0.000000 4.390415 0 5.817221 32.447215 0.000000 12.132734 36.528679 0.000000 4.983979 27.938743 18.6187796 12.141452 4.2103791 1.6338292 0.6408441 0.7453168 10.7932803 1.6050077 0.0000000 0.0000000 0.0000000 20 0 2 0 0 0 2 1 3 2 0 5 2 0 0 0 3 5.47300 78.2370 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 1 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
130561-48-7 O=C(O)C2=NN(c1ccc(cc1)C)c3cccc(OCCOC)c3(C2(=O)) 3.1729045 12.693169 -1.3847627 12.693169 0.1773871 0.6838146 354.362 336.218 354.12157 134 0 0.3600106 -0.4903300 0.4903300 0.3600106 1.1538462 1.8846154 2.5384615 2.2914588 1008.853483 18.681434 14.430299 14.430299 12.524076 8.0077823 8.0077823 5.7217717 5.7217717 3.9006980 3.9006980 2.6198660 2.6198660 -3.19 7.658123e+05 17.627190 7.3653126 3.2916068 148.95696 14.580253 12.356394 0.000000 11.122718 0.000000 5.969305 4.794537 9.476340 5.098682 0.000000 23.762553 31.189205 7.109797 23.197193 19.374790 16.872230 0.000000 9.780485 0.000000 6.923737 20.323562 63.945276 0 11.436898 10.165653 0.000000 5.749512 0.000000 41.179879 4.736863 6.923737 16.051917 47.259107 0.000000 16.590311 0 90.65 17.092024 14.695602 0 11.993106 23.560481 5.563452 4.681803 25.308899 31.189205 5.098682 9.473726 12.0306951 0.000000 24.2312890 13.6481470 0.9461139 -1.0835482 12.4791263 0.0000000 2.5365802 1.5449299 0.2105263 26 1 7 0 0 0 2 1 3 6 1 7 6 0 0 0 3 2.41752 96.4073 0 0 0 0 1 2 0 0 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
102851-06-9 N#CC(OC(=O)C(Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)c3cccc(Oc2ccccc2)c3 7.7521348 12.954961 -4.5443165 12.954961 0.1408174 0.3249199 502.920 480.744 502.12710 182 0 0.4159644 -0.4573708 0.4573708 0.4159644 1.0000000 1.6857143 2.2857143 1.7542695 1210.454153 25.587211 18.844070 19.599999 16.578737 10.6445537 11.0225181 7.9920405 8.3992406 5.0190259 5.3317349 3.1979067 3.4330038 -3.70 4.036724e+07 25.914398 11.1502244 6.9009060 205.59606 14.790515 23.610086 0.000000 6.103966 0.000000 12.145604 0.000000 4.794537 18.433137 0.000000 55.780250 48.382475 5.563452 16.273471 27.439508 23.257631 5.261892 0.000000 5.917906 32.169580 5.316789 88.945941 0 17.568245 10.053652 18.858631 11.499024 11.600940 12.011146 15.707699 17.249019 31.078344 72.796405 5.022633 0.000000 0 71.35 29.854862 23.227674 0 16.627926 17.062475 18.199101 0.000000 50.245677 24.268323 5.316789 21.074666 49.9963797 6.020858 12.9549613 12.3024573 -0.3562000 -0.0161480 19.4409600 -5.7730659 3.4575751 0.0000000 0.2307692 35 1 5 0 0 0 3 0 3 5 1 9 8 0 0 0 3 7.39568 126.1067 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 0 0 3 0 0 0 0 0 1 2 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
119168-77-3 O=C(NCc1ccc(cc1)C(C)(C)C)c2c(c(nn2C)CC)Cl 6.8608586 12.358731 -0.2040760 12.358731 0.1255624 0.9230005 333.863 309.671 333.16079 124 0 0.2708755 -0.3465887 0.3465887 0.2708755 1.2608696 1.8695652 2.3478261 2.0634595 696.292157 17.198306 14.404255 15.160184 10.735401 7.8266677 8.2046322 6.7160442 7.0940086 3.8785832 4.2757358 2.4149037 2.7944640 -1.81 1.119277e+05 17.542399 6.7495025 3.9374779 142.39486 5.316789 5.693928 0.000000 0.000000 5.907180 0.000000 9.476340 0.000000 5.098682 0.000000 63.561357 22.962715 13.592428 10.716561 4.794537 17.508120 0.000000 15.097273 7.047672 46.075517 0.000000 51.802861 0 0.000000 5.316789 0.000000 0.000000 11.600940 15.687665 25.428241 0.000000 55.004245 24.265468 5.022633 0.000000 0 46.92 0.000000 4.794537 0 11.322170 23.682139 11.257380 5.563452 11.729475 19.056471 43.319416 11.600940 1.5408745 6.233158 12.3587305 7.6159155 3.6106310 -0.2040760 8.2994341 0.7025979 8.9696405 1.7342048 0.4444444 23 1 4 0 0 0 1 1 2 3 1 5 4 0 0 0 2 3.86340 93.9082 0 0 0 0 0 2 0 0 0 0 1 1 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
79538-32-2 O=C(OCc1c(F)c(F)c(c(F)c1(F))C)C2C(C=C(C(F)(F)F)Cl)C2(C)(C) 9.7768672 13.777495 -4.7798713 13.777495 0.6665301 0.3638047 418.736 404.624 418.05705 150 0 0.4261223 -0.4603354 0.4603354 0.4261223 1.1111111 1.5925926 2.0370370 2.1617392 785.475552 20.894823 14.279370 15.035299 12.207137 7.6337019 8.0116664 6.8043780 7.2115781 4.6938574 5.0341313 2.8377497 2.9734830 -1.77 5.233871e+05 21.529180 6.9965084 3.9253850 154.48741 4.736863 11.639168 23.268883 0.000000 0.000000 12.145604 4.794537 17.561660 13.171245 0.000000 31.524434 18.256634 5.563452 11.481357 40.264305 17.570245 0.000000 0.000000 17.250803 33.554392 0.000000 45.504093 0 0.000000 0.000000 30.732905 0.000000 11.600940 12.145604 16.138282 47.443423 24.974377 11.108306 0.000000 0.000000 0 26.30 75.431361 35.527442 0 0.000000 6.076020 6.923737 13.847474 0.000000 0.000000 0.000000 16.337803 96.8180533 5.154837 12.0870326 -1.4068142 -2.9288928 -9.6816361 0.0000000 -4.1133412 2.6818727 0.0000000 0.4705882 27 0 2 1 0 1 1 0 1 2 0 10 4 1 0 1 2 5.55182 81.5590 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7696-12-0 O=C(OCN1C(=O)C2=C(C1(=O))CCCC2)C3C(C=C(C)C)C3(C)(C) 6.8672055 12.383034 -0.3259519 12.383034 0.1340593 0.4512450 331.412 306.212 331.17836 130 0 0.3113625 -0.4434121 0.4434121 0.3113625 1.1666667 1.7083333 2.2083333 1.6115844 638.854273 17.645900 14.847791 14.847791 11.246925 8.6470871 8.6470871 7.8638609 7.8638609 5.4878681 5.4878681 3.9286421 3.9286421 -1.91 2.495825e+05 16.930714 5.8669787 2.6982555 142.26945 4.736863 0.000000 6.730817 0.000000 11.814360 5.969305 14.383612 4.899910 0.000000 0.000000 25.496599 50.863657 11.146209 5.917906 19.120475 17.783665 0.000000 4.899910 17.250803 53.378235 6.730817 22.795334 0 0.000000 0.000000 0.000000 0.000000 0.000000 29.414391 19.120475 17.250803 53.378235 22.795334 0.000000 0.000000 0 63.68 0.000000 14.383612 0 41.765284 23.987852 17.741553 5.573105 0.000000 27.694949 6.076020 4.736863 5.3336210 0.000000 38.1290951 0.0000000 2.2808347 -0.9315874 0.0000000 5.2796775 7.8250257 0.0000000 0.6315789 24 0 5 2 1 3 0 0 0 4 0 5 4 1 0 1 3 2.96490 88.4980 0 0 0 0 0 0 0 0 0 0 3 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
59669-26-0 O=C(ON=C(C)SC)N(C)SN(C(=O)ON=C(C)SC)C 7.1182892 11.590774 -0.7112541 11.590774 0.6077707 0.2520888 354.479 336.335 354.04902 120 0 0.4466888 -0.2964440 0.4466888 0.2964440 0.8571429 1.1904762 1.4761905 4.3323185 392.525870 16.413849 12.646592 15.096082 9.810968 5.5603926 8.7401791 3.4198336 6.6767195 1.8545732 3.9733297 0.6465445 1.4375748 -1.07 2.497951e+04 19.930000 10.6273699 8.7301152 136.43234 0.000000 10.087434 0.000000 0.000000 0.000000 12.186480 9.675177 18.199506 0.000000 23.523770 10.311426 26.359013 14.095344 12.133961 19.264252 57.931645 0.000000 8.610432 10.311426 13.847474 26.606882 0.000000 0 0.000000 0.000000 9.589074 0.000000 35.657731 57.491228 9.675177 0.000000 13.847474 10.311426 0.000000 0.000000 0 83.80 12.186480 9.589074 0 0.000000 10.087434 20.744393 37.619114 13.847474 12.511538 19.986603 0.000000 2.2014064 3.509503 32.5341920 8.4198560 0.0000000 0.0000000 0.0000000 2.2005297 3.4179766 2.8832035 0.6000000 21 0 8 0 0 0 0 0 0 9 0 11 4 0 0 0 0 3.07920 89.3270 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0
2303-17-5 O=C(N(C(C)C)C(C)C)SCC(=C(Cl)Cl)Cl 6.5248168 11.874688 -0.0159877 11.874688 0.0159877 0.7401534 304.670 288.542 303.00182 94 0 0.2819497 -0.3287466 0.3287466 0.2819497 1.1250000 1.5625000 1.8750000 4.3951021 267.237707 12.878315 9.759411 12.843694 7.268632 4.9168292 7.0363212 3.8146581 6.1468857 1.8509276 3.8724974 1.2721112 2.6931171 0.43 1.723385e+03 16.430000 7.6977155 5.6672714 116.28839 4.899910 4.491468 0.000000 0.000000 5.239212 0.000000 4.794537 0.000000 0.000000 0.000000 46.564705 27.694949 17.836535 5.032286 4.794537 51.803916 0.000000 4.899910 0.000000 39.778630 5.752854 9.523755 0 0.000000 0.000000 4.794537 0.000000 46.564705 27.975657 0.000000 0.000000 27.694949 9.523755 0.000000 0.000000 0 20.31 0.000000 4.794537 0 21.814362 10.785140 11.761885 0.000000 4.899910 27.694949 0.000000 34.802820 0.0163061 17.836171 13.6633510 0.2841471 0.0000000 0.3042284 0.3226455 0.0000000 7.9064839 0.0000000 0.7000000 16 0 2 0 0 0 0 0 0 2 0 6 4 0 0 0 0 4.84390 74.5500 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
101200-48-0 O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(n2)C)OC)C 2.6457431 12.565368 -4.3685759 12.565368 0.0314407 0.7167291 395.397 378.261 395.08995 144 0 0.3387538 -0.4666572 0.4666572 0.3387538 1.1111111 1.7777778 2.4074074 2.3194952 978.412834 20.189870 14.955993 15.772490 12.689908 7.4379930 8.9211563 5.1267316 6.7775557 3.3056633 4.6840384 1.9937521 3.1691361 -3.28 6.965477e+05 20.037079 7.9491854 4.4687099 154.95770 9.473726 10.719888 0.000000 5.948339 10.023291 18.010885 4.899910 22.728966 14.951936 0.000000 12.132734 19.056471 7.047672 19.783047 27.480597 27.972050 0.000000 19.674030 0.000000 11.819221 26.167177 35.653324 0 6.010465 14.358868 10.742876 6.010465 0.000000 56.637419 14.760154 6.923737 16.182393 29.160952 0.000000 0.000000 0 140.68 26.919194 18.006871 0 23.346660 0.000000 12.009707 38.422938 6.923737 4.722095 19.688799 4.736863 36.4532930 0.000000 36.3515820 0.0000000 -0.2077520 -0.6960149 4.2636102 0.0000000 1.5583269 -0.6397119 0.2666667 27 1 11 0 0 0 1 1 2 9 1 12 5 0 0 0 2 0.50992 93.0180 0 0 0 0 0 3 0 0 0 0 2 2 0 0 0 4 1 0 0 0 0 0 0 0 0 0 0 2 0 1 1 0 0 0 1 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1
141517-21-7 O=C(OC)C(=NOC)c1ccccc1CON=C(c2cccc(c2)C(F)(F)F)C 7.5697037 12.851673 -4.4433952 12.851673 0.0483519 0.3917777 408.376 389.224 408.12969 154 0 0.4159320 -0.4641838 0.4641838 0.4159320 1.0344828 1.7586207 2.4137931 2.2074515 923.937484 21.440947 15.987223 15.987223 13.773406 8.3949995 8.3949995 5.7998947 5.7998947 3.8630085 3.8630085 2.4334658 2.4334658 -3.36 2.069503e+06 21.934664 9.7193320 5.8059924 165.10552 14.412040 13.716679 5.711685 0.000000 0.000000 12.145604 0.000000 4.794537 13.171245 0.000000 46.709628 24.619923 11.126903 18.384934 32.377822 17.392675 0.000000 0.000000 10.311426 19.706918 14.219595 70.784742 0 0.000000 0.000000 13.171245 0.000000 0.000000 31.612270 31.989758 0.000000 29.177543 58.842362 0.000000 0.000000 0 69.48 17.709055 17.965782 0 23.593704 11.126903 12.132734 33.276066 24.265468 0.000000 10.311426 14.412040 43.2585351 0.000000 21.9462049 7.5797802 0.7224289 -0.6917153 11.5448557 -4.4433952 1.4859675 2.5140048 0.2500000 29 0 6 0 0 0 2 0 2 6 0 9 7 0 0 0 2 4.16970 100.4480 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 0 0 3 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64628-44-0 O=C(NC(=O)c1ccccc1Cl)Nc2ccc(OC(F)(F)F)cc2 8.3506356 12.039023 -4.7979254 12.039023 0.1141128 0.8636950 358.703 348.623 358.03320 126 0 0.5725963 -0.4057973 0.5725963 0.4057973 1.0000000 1.6250000 2.2083333 1.9497265 748.374651 17.742276 11.855405 12.611334 11.243002 6.4711430 6.8491075 4.4602748 4.8674749 2.6913084 3.0208966 1.7180867 1.9396414 -2.74 1.542265e+05 17.611317 7.2214312 5.1652722 138.91951 10.053652 5.749512 0.000000 0.000000 5.907180 12.393473 10.111326 4.794537 0.000000 13.171245 23.733674 36.398202 5.687386 10.586085 27.497183 29.226620 0.000000 5.316789 0.000000 6.362359 5.316789 59.117021 0 5.749512 15.370440 23.653169 5.749512 11.600940 18.300653 0.000000 0.000000 10.357989 48.530937 5.022633 0.000000 0 67.43 24.050165 22.760320 0 16.273471 0.000000 12.132734 24.265468 12.132734 0.000000 15.370440 11.600940 39.8171810 5.834614 23.5993782 4.5323083 0.2890971 -1.1428455 9.7293036 -4.7979254 0.0000000 0.0000000 0.0666667 24 2 5 0 0 0 2 0 2 3 2 9 3 0 0 0 2 4.20050 81.0619 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 2 0 0 0 0 0 0 0 0 3 0 3 0 1 0 0 0 0 2 0 0 0 0 0 0 1 0 0 4 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
27519-02-4 C(=CCCCCCCCCCCCCC)CCCCCCCC 5.4751395 2.430331 1.3096788 2.430331 1.3096788 0.1642697 322.621 276.253 322.35995 138 0 -0.0350735 -0.0885393 0.0885393 0.0350735 0.3478261 0.6086957 0.9130435 3.0230693 216.078200 16.849242 16.589729 16.589729 11.414214 11.0640435 11.0640435 7.3520556 7.3520556 4.8653551 4.8653551 3.2046233 3.2046233 -0.26 1.190728e+05 22.740000 21.7400000 21.7400000 148.07837 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 122.311839 25.683287 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 135.843085 0.000000 12.152040 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 135.843085 12.152040 0.000000 0.000000 0 0.00 0.000000 0.000000 0 0.000000 0.000000 0.000000 121.995611 0.000000 0.000000 25.999515 0.000000 0.0000000 0.000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31.9154491 4.5845509 0.0000000 0.9130435 23 0 0 0 0 0 0 0 0 0 0 0 19 0 0 0 0 8.99430 108.2110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15 0
57-06-7 C(=NCC=C)=S 5.1330575 4.253009 0.5868056 4.253009 0.5868056 0.2883569 99.158 94.118 99.01427 32 0 0.0670857 -0.2283523 0.2283523 0.0670857 2.0000000 2.6666667 2.8333333 3.0739155 81.548875 4.828427 3.347026 4.163522 2.914214 1.5604553 1.9687036 0.7206503 0.9032245 0.2849363 0.4140357 0.1018175 0.1763531 -0.46 2.098630e+01 5.540000 4.5400000 3.5400000 42.39858 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.992405 0.000000 6.578936 6.076020 12.217873 0.000000 11.706018 0.000000 17.379135 0.000000 0.000000 4.992405 0.000000 6.544756 12.654956 0 0.000000 0.000000 0.000000 0.000000 12.217873 11.706018 0.000000 0.000000 0.000000 17.647361 0.000000 0.000000 0 12.36 0.000000 0.000000 0 0.000000 6.544756 0.000000 0.000000 6.076020 0.000000 28.950476 0.000000 0.0000000 4.253009 3.5370370 2.2056944 0.0000000 0.0000000 0.0000000 1.6659722 4.0049537 0.0000000 0.2500000 6 0 1 0 0 0 0 0 0 2 0 2 2 0 0 0 0 1.27520 30.0900 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
10222-01-2 N#CC(C(=O)N)(Br)Br 5.4412902 10.158056 -1.3888889 10.158056 0.7500000 0.6791319 241.870 239.854 239.85339 44 0 0.2593655 -0.3667607 0.3667607 0.2593655 1.7500000 2.1250000 2.1250000 4.1936096 147.852637 6.784457 3.688741 6.860734 3.504036 1.5943706 3.1803671 1.0504472 4.4935866 0.4498776 1.5860951 0.0550966 0.0550966 -0.08 3.833669e+01 7.920000 2.4644849 1.8010352 63.09822 5.733668 6.069221 0.000000 3.233526 5.907180 0.000000 4.794537 0.000000 5.261892 0.000000 0.000000 31.859888 0.000000 0.000000 4.794537 37.767068 5.261892 0.000000 5.733668 3.233526 0.000000 0.000000 0 6.069221 5.733668 0.000000 0.000000 31.859888 9.140706 4.794537 11.331113 0.000000 0.000000 0.000000 0.000000 0 66.88 9.140706 4.794537 0 0.000000 0.000000 0.000000 0.000000 6.069221 0.000000 31.859888 10.995559 -1.3888889 5.452546 10.1580556 8.1198611 4.7255556 -0.7500000 1.5995370 0.0000000 0.0000000 0.0000000 0.3333333 8 2 3 0 0 0 0 0 0 2 1 5 1 0 0 0 0 0.48138 35.3924 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
131341-86-1 N#Cc1c[nH]cc1c3cccc2OC(F)(F)Oc23 5.5284646 13.023776 -3.6651286 13.023776 0.0392687 0.8436434 248.188 242.140 248.03973 90 0 0.5858089 -0.3952593 0.5858089 0.3952593 1.1666667 2.0000000 2.7777778 2.1740221 658.337289 12.750712 8.906391 8.906391 8.605285 5.0667853 5.0667853 3.6948217 3.6948217 2.5846993 2.5846993 1.8604069 1.8604069 -2.55 2.009827e+04 10.594326 3.4691871 1.4864741 100.37245 14.457704 6.069221 11.499024 0.000000 0.000000 6.294650 0.000000 0.000000 5.261892 8.780830 12.132734 6.066367 23.520590 5.563452 18.254556 0.000000 5.261892 4.983979 0.000000 6.294650 0.000000 36.156240 0 28.695148 9.473726 8.780830 11.499024 0.000000 11.278628 0.000000 11.331113 5.563452 30.592788 0.000000 11.126903 0 58.04 6.294650 8.780830 0 11.499024 16.690355 0.000000 12.263211 18.329578 6.069221 14.457704 5.261892 34.8752409 0.000000 2.7532922 8.9296166 1.2364272 -0.0961206 6.5116449 -0.6267679 0.0000000 0.0000000 0.0833333 18 1 4 0 1 1 1 1 2 3 1 6 1 0 0 0 3 2.87488 57.1467 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
122453-73-0 N#Cc2c(c1ccc(cc1)Cl)n(c(c2Br)C(F)(F)F)COCC 7.7181715 13.409103 -4.6327280 13.409103 0.0978236 0.6752304 407.617 396.529 405.96954 122 0 0.4321831 -0.3610506 0.4321831 0.3610506 1.3043478 1.9130435 2.3913043 2.7738657 748.053199 17.198306 11.916113 14.258038 10.807079 6.5377836 7.7087463 4.5525812 5.7820153 3.1265166 4.1505615 2.1867097 3.0279803 -1.49 1.138455e+05 17.857503 6.9523455 3.5470173 143.90588 9.303963 18.493966 0.000000 0.000000 0.000000 6.176298 0.000000 0.000000 18.433137 0.000000 23.733674 40.549867 11.629515 15.730099 17.908108 27.530884 5.261892 4.567100 0.000000 19.830852 6.606882 45.018201 0 17.326601 0.000000 13.171245 0.000000 27.530884 11.173982 17.643978 11.331113 18.181117 28.738188 5.022633 11.257380 0 37.95 11.870226 18.433137 0 29.067798 10.586085 4.567100 0.000000 31.189205 6.069221 15.929944 16.337803 46.0475007 8.727164 0.0000000 9.7658770 -0.4671572 0.0000000 8.0617259 -4.6327280 1.6087288 0.0000000 0.2666667 23 0 3 0 0 0 1 1 2 3 0 8 4 0 0 0 2 5.45548 83.9210 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35691-65-7 N#CCCC(C#N)(CBr)Br 5.0806804 8.575625 -0.5528472 8.575625 0.4071528 0.7357722 265.936 259.888 263.88977 54 0 0.1225440 -0.1983459 0.1983459 0.1225440 1.4000000 2.0000000 2.3000000 3.8705862 179.167288 8.035534 5.271676 8.443670 4.681980 2.7141172 4.6285844 1.8688537 3.9475561 1.0452569 3.6091405 0.4066333 1.0106342 -0.06 1.441782e+02 9.940000 4.7091647 3.1952497 77.08422 0.000000 4.324259 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10.523783 0.000000 31.859888 6.420822 11.750911 12.138443 0.000000 31.859888 10.523783 0.000000 0.000000 17.165902 5.330090 0.000000 0 12.138443 0.000000 0.000000 0.000000 31.859888 9.654348 0.000000 22.662226 12.841643 0.000000 0.000000 0.000000 0 47.58 4.324259 0.000000 0 0.000000 18.171733 0.000000 0.000000 0.000000 6.069221 37.929109 10.523783 -0.5528472 6.408812 0.0000000 17.3544515 0.0000000 0.0000000 4.0716667 0.9679167 0.0000000 0.0000000 0.6666667 10 0 2 0 0 0 0 0 0 2 0 4 3 0 0 0 0 2.34236 45.9120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
420-04-2 N#CN 4.1184703 7.097222 1.2500000 7.097222 1.2500000 0.2911680 42.041 40.025 42.02180 16 0 0.1731721 -0.3372021 0.3372021 0.1731721 2.0000000 2.0000000 2.0000000 2.4755342 24.264663 2.707107 1.524564 1.524564 1.414214 0.5122819 0.5122819 0.1290994 0.1290994 0.0000000 0.0000000 0.0000000 0.0000000 -0.71 2.754888e+00 2.290000 1.2900000 1.2900000 18.47172 5.733668 0.000000 6.193156 0.000000 0.000000 0.000000 0.000000 0.000000 5.261892 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5.261892 0.000000 5.733668 0.000000 0.000000 0.000000 0 6.193156 5.733668 0.000000 0.000000 0.000000 0.000000 0.000000 11.455048 0.000000 0.000000 0.000000 0.000000 0 49.81 0.000000 0.000000 0 0.000000 0.000000 0.000000 6.193156 0.000000 0.000000 5.733668 5.261892 0.0000000 0.000000 0.0000000 7.0972222 4.1527778 0.0000000 0.0000000 1.2500000 0.0000000 0.0000000 0.0000000 3 2 2 0 0 0 0 0 0 2 1 2 0 0 0 0 0 -0.57382 9.8004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
6317-18-6 N#CSCSC#N 6.3261677 7.883102 0.5486111 7.883102 0.5486111 0.3215945 130.197 128.181 129.96594 36 0 0.1337402 -0.1851261 0.1851261 0.1337402 1.1428571 1.5714286 1.8571429 2.7683856 95.083765 5.535534 3.418031 5.051024 3.414214 1.4328122 3.4040093 0.5891005 2.4744081 0.2469506 1.4479585 0.0821674 0.7395067 -0.32 3.550961e+01 6.680000 5.6800000 5.6800000 50.50051 0.000000 10.802507 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10.523783 0.000000 0.000000 23.523770 0.000000 5.084886 0.000000 23.523770 10.523783 0.000000 0.000000 0.000000 5.084886 0.000000 0 10.802507 0.000000 0.000000 0.000000 23.523770 5.084886 0.000000 21.326290 0.000000 0.000000 0.000000 0.000000 0 47.58 0.000000 0.000000 0 0.000000 5.084886 23.523770 0.000000 0.000000 10.802507 0.000000 10.523783 0.0000000 2.157407 0.0000000 20.0092593 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 7 0 2 0 0 0 0 0 0 4 0 4 2 0 0 0 0 1.37246 31.2750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 2 0 2 0
21564-17-0 N#CSCSc2nc1ccccc1s2 6.8946034 8.366691 0.7463511 8.366691 0.7463511 0.3544295 238.362 232.314 237.96931 70 0 0.1514634 -0.2296124 0.2296124 0.1514634 1.4285714 2.2857143 3.0714286 2.1548976 439.106957 9.803119 7.135680 9.585170 6.898178 3.8920175 6.6797112 2.4453110 5.8238101 1.5801385 4.4248797 1.0190312 3.6667529 -0.70 2.803560e+03 9.839880 4.6898594 2.2082135 94.34176 0.000000 5.401253 4.339656 0.000000 0.000000 0.000000 0.000000 4.983979 5.261892 11.336786 23.894619 23.894619 0.000000 15.301506 0.000000 45.077176 5.261892 4.983979 0.000000 4.339656 5.084886 24.265468 0 5.401253 0.000000 0.000000 0.000000 34.860556 10.068864 0.000000 10.663145 0.000000 28.605124 0.000000 10.216621 0 36.68 0.000000 0.000000 0 0.000000 0.000000 14.941242 16.461805 23.098671 23.600355 11.050346 5.261892 2.2415812 4.543464 4.4432663 11.1574334 1.0434793 0.0000000 8.0707757 0.0000000 0.0000000 0.0000000 0.1111111 14 0 2 0 0 0 1 1 2 5 0 5 3 0 0 0 2 3.56018 63.5480 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 1 1 0 1 0
66215-27-8 n1c(nc(nc1N)NC2CC2)N 4.1912995 5.373337 0.1580093 5.373337 0.1580093 0.5525575 166.188 156.108 166.09669 64 0 0.2290010 -0.3675907 0.3675907 0.2290010 1.0833333 1.6666667 2.1666667 2.1770478 273.839826 8.552042 6.487905 6.487905 5.737183 3.7741628 3.7741628 2.7940260 2.7940260 1.5805761 1.5805761 0.8841644 0.8841644 -1.59 1.077751e+03 7.080415 2.4715218 1.5234734 69.40899 16.784124 0.000000 0.000000 17.845018 0.000000 0.000000 0.000000 0.000000 14.951936 0.000000 0.000000 12.841643 6.041841 0.000000 0.000000 17.845018 0.000000 14.951936 0.000000 18.883484 16.784124 0.000000 0 0.000000 16.784124 17.845018 0.000000 0.000000 20.993776 0.000000 0.000000 12.841643 0.000000 0.000000 0.000000 0 102.74 0.000000 0.000000 0 11.896679 11.990180 12.841643 0.000000 0.000000 0.000000 20.268724 11.467335 0.0000000 0.000000 11.4125208 3.0752778 10.7466742 0.7905556 0.4918519 2.3164531 0.0000000 0.0000000 0.5000000 12 5 6 1 0 1 0 1 1 6 3 6 2 1 0 1 2 -0.38970 45.2965 0 0 0 2 0 3 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
886-50-0 n1c(nc(nc1NC(C)(C)C)SC)NCC 4.8139602 4.309135 -0.0550436 4.309135 0.0550436 0.7882460 241.364 222.212 241.13612 90 0 0.2283970 -0.3543269 0.3543269 0.2283970 1.1250000 1.7500000 2.2500000 2.9450009 347.552892 12.181798 10.456996 11.273492 7.442002 5.2646734 6.4894183 4.3746522 5.1480489 1.6191621 2.1668846 1.0762711 1.4317820 -1.04 2.563250e+03 13.026845 5.3371925 4.2197314 100.86778 10.633577 0.000000 5.156436 11.896679 0.000000 0.000000 0.000000 0.000000 14.951936 0.000000 11.761885 33.950718 12.083682 0.000000 0.000000 23.658563 0.000000 14.951936 0.000000 38.390310 23.434103 0.000000 0 0.000000 10.633577 11.896679 0.000000 11.761885 33.291386 0.000000 0.000000 27.694949 5.156436 0.000000 0.000000 0 62.73 0.000000 0.000000 0 5.538925 11.896679 11.701193 11.761885 0.000000 13.179506 46.356724 0.000000 0.0000000 1.506765 12.8690864 7.0520200 -0.0550436 1.2327778 0.0000000 1.9503250 9.0274028 0.0000000 0.7000000 16 2 5 0 0 0 0 1 1 6 2 6 4 0 0 0 1 2.23570 69.1474 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
95737-68-1 n1ccccc1OC(C)COc3ccc(Oc2ccccc2)cc3 5.9048968 5.749427 -0.0970877 5.749427 0.0970877 0.6311275 321.376 302.224 321.13649 122 0 0.2130404 -0.4897434 0.4897434 0.2130404 0.7916667 1.4583333 2.1666667 1.4894822 729.850574 16.614673 13.461969 13.461969 11.792826 7.8290042 7.8290042 5.2939669 5.2939669 3.2470336 3.2470336 2.0990599 2.0990599 -3.01 4.237517e+05 15.869385 8.0151156 4.7448621 141.20070 14.210589 29.959384 0.000000 5.879988 0.000000 0.000000 0.000000 4.983979 0.000000 0.000000 24.265468 49.388307 12.263211 0.000000 14.210589 0.000000 0.000000 4.983979 0.000000 13.027704 6.606882 78.993248 0 23.128524 14.210589 0.000000 23.128524 0.000000 17.694827 0.000000 0.000000 6.923737 78.993248 0.000000 0.000000 0 40.58 0.000000 0.000000 0 6.103966 12.486870 17.248535 0.000000 6.196844 79.720142 4.983979 14.210589 17.1642795 0.000000 4.1308732 0.0000000 0.0000000 2.9462753 22.7669713 1.6056615 2.3859392 0.0000000 0.1500000 24 0 4 0 0 0 2 1 3 4 0 4 7 0 0 0 3 4.72020 92.7800 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
60207-90-1 n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl 4.6709532 6.374304 -0.9630864 6.374304 0.0419131 0.8322004 342.226 325.090 341.06978 118 0 0.2166722 -0.3416219 0.3416219 0.2166722 1.4090909 2.2727273 2.9545455 1.9566237 635.722727 15.579140 12.206595 13.718453 10.626959 7.2248041 7.9807331 5.3096773 6.1533132 3.6482998 4.1961059 2.6644078 3.2168687 -1.14 1.539404e+05 15.744191 6.5422555 3.1272841 138.69777 9.473726 19.199397 0.000000 5.787111 0.000000 0.000000 0.000000 9.665781 5.098682 0.000000 42.612806 18.553556 10.586085 17.733482 9.473726 23.201880 0.000000 14.764463 0.000000 38.201214 6.606882 46.462460 0 0.000000 0.000000 0.000000 0.000000 23.201880 27.475312 21.805594 0.000000 25.328832 30.853741 10.045267 0.000000 0 49.17 5.787111 0.000000 0 6.103966 23.196905 18.405095 6.327320 23.141857 6.066367 17.006397 32.675606 13.9584910 12.370854 3.9675600 5.2398461 0.7571016 -0.9630864 5.3224665 5.1184849 3.0338385 0.0000000 0.4666667 22 0 5 0 1 1 1 1 2 5 0 7 5 0 1 1 3 3.65340 83.8950 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
148-79-8 n1cscc1c2nc3ccccc3([nH]2) 5.5933887 4.443796 0.8402315 4.443796 0.8402315 0.6572828 201.254 194.198 201.03607 68 0 0.1575399 -0.3366168 0.3366168 0.1575399 1.2142857 2.1428571 2.9285714 2.2440948 520.528596 9.380469 7.266777 8.083274 6.932653 4.2664492 5.2092582 2.9762423 3.6949286 2.0643154 2.6507840 1.4035849 1.9402514 -1.68 4.544967e+03 7.698702 2.9198357 1.1176994 84.45898 4.983979 5.693928 5.824404 0.000000 0.000000 0.000000 0.000000 9.967957 0.000000 11.336786 12.132734 12.132734 5.380063 16.543941 0.000000 22.370187 0.000000 14.951936 0.000000 0.000000 0.000000 35.156070 0 11.518332 0.000000 0.000000 0.000000 11.336786 14.951936 0.000000 0.000000 0.000000 35.156070 0.000000 22.551734 0 41.57 0.000000 0.000000 0 0.000000 0.000000 22.551734 0.000000 11.336786 35.156070 14.951936 0.000000 0.0000000 1.573220 11.8813256 1.9838426 4.7499074 0.8402315 7.9714725 0.0000000 0.0000000 0.0000000 0.0000000 14 1 3 0 0 0 1 2 3 3 1 4 1 0 0 0 3 2.68640 57.2017 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 2 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
52-51-7 O=N+C(CO)(CO)Br 5.0957648 9.922014 -1.7708333 9.922014 0.7256944 0.2738440 199.988 193.940 198.94802 54 0 0.3190348 -0.3877725 0.3877725 0.3190348 1.5555556 1.8888889 1.8888889 4.0903405 112.380375 7.491564 4.450315 6.036312 4.064696 2.1172997 2.9102980 1.4913420 2.9674505 0.8117565 1.6028546 0.1654701 0.1654701 -0.20 7.437071e+01 8.800000 3.0921811 1.8844585 59.57813 10.213055 13.213764 0.000000 0.000000 0.000000 4.448193 10.114318 0.000000 0.000000 0.000000 0.000000 0.000000 20.853255 0.000000 15.136366 15.929944 0.000000 0.000000 0.000000 4.448193 13.213764 10.114318 0 0.000000 0.000000 0.000000 0.000000 15.929944 32.798323 0.000000 10.114318 0.000000 0.000000 0.000000 0.000000 0 83.60 22.585268 10.114318 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15.929944 10.213055 -1.7708333 2.548611 9.1372917 26.5363194 0.0000000 0.0000000 0.0000000 0.0000000 -1.4513889 0.0000000 1.0000000 9 2 5 0 0 0 0 0 0 4 2 6 3 0 0 0 0 -0.66110 32.8240 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
50-00-0 O=C 3.0151573 8.000000 2.0000000 8.000000 2.0000000 0.3606245 30.026 28.010 30.01056 12 0 0.1063823 -0.3070970 0.3070970 0.1063823 1.5000000 1.5000000 1.5000000 2.0000000 2.000000 2.000000 1.115355 1.115355 1.000000 0.2886751 0.2886751 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.33 2.000000e+00 1.670000 0.6700000 -5.3603030 12.90077 4.794537 6.789076 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.794537 6.789076 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 6.789076 4.794537 0.000000 0.000000 0.000000 0.000000 0.000000 0 17.07 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 6.789076 0.000000 4.794537 0.0000000 0.000000 8.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0000000 0.0000000 0.0000000 2 0 1 0 0 0 0 0 0 1 0 1 0 0 0 0 0 -0.18490 7.1210 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
112-12-9 O=C(C)CCCCCCCCC 5.4033022 10.578934 0.3366280 10.578934 0.3366280 0.5073577 170.296 148.120 170.16707 72 0 0.1293400 -0.3000310 0.3000310 0.1293400 0.9166667 1.4166667 1.9166667 2.8613873 107.571740 9.234205 8.565103 8.565103 5.770056 5.2647843 5.2647843 3.5733354 3.5733354 2.1323922 2.1323922 1.3310523 1.3310523 -0.33 4.028485e+02 11.670000 8.7637207 9.6700000 76.55019 4.794537 5.783245 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45.448667 13.344559 6.420822 0.000000 4.794537 5.783245 0.000000 0.000000 0.000000 65.214047 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 5.783245 4.794537 0.000000 65.214047 0.000000 0.000000 0.000000 0 17.07 0.000000 4.794537 0 0.000000 5.783245 12.841643 38.524930 6.923737 0.000000 6.923737 0.000000 0.0000000 0.000000 10.5789337 0.0000000 0.0000000 0.3366280 0.0000000 9.8415485 3.9095565 0.0000000 0.9090909 12 0 1 0 0 0 0 0 0 1 0 1 8 0 0 0 0 3.71610 53.2910 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0
134-62-3 O=C(c1cccc(c1)C)N(CC)CC 3.4084690 11.885093 0.1237963 11.885093 0.1237963 0.7184022 191.274 174.138 191.13101 76 0 0.2533397 -0.3392064 0.3392064 0.2533397 1.2857143 1.9285714 2.4285714 2.8805939 315.852697 10.552042 9.079076 9.079076 6.685071 5.0457672 5.0457672 3.3469224 3.3469224 2.3156785 2.3156785 1.4714880 1.4714880 -1.31 1.420655e+03 10.768802 4.7957579 2.3447918 85.54241 4.899910 0.000000 0.000000 0.000000 5.907180 0.000000 4.794537 0.000000 0.000000 0.000000 17.696186 32.903946 18.652964 0.000000 4.794537 5.907180 0.000000 4.899910 0.000000 20.771212 13.089513 35.392371 0 0.000000 0.000000 0.000000 0.000000 0.000000 23.896602 0.000000 6.923737 29.768915 24.265468 0.000000 0.000000 0 20.31 0.000000 4.794537 0 5.907180 0.000000 24.216416 0.000000 0.000000 49.936590 0.000000 0.000000 0.0000000 0.000000 13.7132407 0.0000000 1.9136168 0.1237963 7.7216119 0.0000000 7.5277343 0.0000000 0.4166667 14 0 2 0 0 0 1 0 1 1 0 2 3 0 0 0 1 2.47702 58.4305 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
86479-06-3 O=C(NC(=O)c1c(F)cccc1(F))Nc2cc(c(OC(F)(F)C(F)F)c(c2)Cl)Cl 9.6028611 13.524548 -4.8791181 13.524548 0.2712789 0.5809463 461.145 453.081 459.98162 156 0 0.4608300 -0.4250984 0.4608300 0.4250984 1.0344828 1.5517241 2.0344828 2.1414050 914.992607 21.930357 13.712562 15.224420 13.418428 7.3242184 8.0801473 5.2384828 6.0528831 3.1652209 3.7267244 1.9528772 2.5170921 -2.66 1.221543e+06 22.627260 8.7842930 5.4473075 168.08432 10.053652 17.197893 5.749512 0.000000 5.907180 18.565149 10.111326 13.575367 17.561660 0.000000 29.268247 24.265468 5.687386 10.045267 40.668428 40.827560 0.000000 5.316789 0.000000 12.534034 5.316789 57.574995 0 5.749512 15.370440 36.824414 5.749512 23.201880 24.472328 0.000000 11.634442 10.357989 30.331835 10.045267 0.000000 0 67.43 57.465000 35.931565 0 5.687386 0.000000 30.331835 0.000000 5.316789 5.316789 4.736863 23.201880 81.3176785 11.293111 23.6369213 2.2935487 -1.2882296 -4.8272072 2.9227374 -9.0430046 0.0000000 0.0000000 0.1250000 29 2 5 0 0 0 2 0 2 3 2 13 5 0 0 0 2 5.47020 90.8839 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 2 0 0 0 0 0 0 0 0 4 0 3 0 1 0 0 0 0 2 0 0 0 0 0 0 1 0 0 8 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
34123-59-6 O=C(Nc1ccc(cc1)C(C)C)N(C)C 5.5509258 11.345842 -0.1043547 11.345842 0.1043547 0.7924328 206.289 188.145 206.14191 82 0 0.3208166 -0.3306530 0.3306530 0.3208166 1.2000000 1.7333333 2.1333333 2.6857690 327.980285 11.422285 9.742213 9.742213 7.002908 5.0869010 5.0869010 4.1012888 4.1012888 2.2348016 2.2348016 1.1866318 1.1866318 -1.51 1.908907e+03 11.564129 4.8231267 3.2736293 91.09227 10.216698 0.000000 0.000000 0.000000 0.000000 6.031115 0.000000 4.794537 0.000000 0.000000 25.980208 23.614092 19.782730 0.000000 4.794537 11.718501 0.000000 4.899910 0.000000 19.765380 19.412133 29.828920 0 0.000000 5.316789 10.481924 0.000000 0.000000 25.026368 0.000000 0.000000 25.328832 24.265468 0.000000 0.000000 0 32.34 0.000000 4.794537 0 6.031115 5.917906 5.687386 10.463361 14.095344 24.265468 19.164263 0.000000 0.0000000 0.000000 12.8561169 2.7944822 2.1073630 0.5172225 7.8255527 0.0000000 4.2924776 3.4401183 0.4166667 15 1 3 0 0 0 1 0 1 1 1 3 2 0 0 0 1 2.90350 63.2367 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
79-33-4 O=C(O)C(O)C 2.0794747 9.449074 -1.2314815 9.449074 1.1851852 0.4539360 90.078 84.030 90.03169 36 0 0.3317231 -0.4793356 0.4793356 0.3317231 1.8333333 2.0000000 2.0000000 3.2575862 57.058650 5.154700 3.380026 3.380026 2.642734 1.5519552 1.5519552 1.0142111 1.0142111 0.3573902 0.3573902 0.0000000 0.0000000 -0.57 1.360964e+01 5.430000 1.7676338 1.7215452 35.21912 10.213055 6.103966 0.000000 0.000000 0.000000 5.969305 0.000000 4.794537 0.000000 0.000000 0.000000 6.923737 0.000000 0.000000 15.007592 5.969305 0.000000 0.000000 0.000000 13.027704 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 22.286327 4.794537 0.000000 6.923737 0.000000 0.000000 0.000000 0 57.53 12.073272 4.794537 0 0.000000 0.000000 0.000000 6.923737 0.000000 0.000000 0.000000 10.213055 0.0000000 0.000000 9.4490741 15.7708333 0.0000000 -1.1851852 0.0000000 -1.2314815 1.1967593 0.0000000 0.6666667 6 2 3 0 0 0 0 0 0 2 2 3 1 0 0 0 0 -0.54820 19.3166 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
110-44-1 O=C(O)C=CC=CC 3.2046625 9.753430 -0.9137963 9.753430 0.9137963 0.4302170 112.128 104.064 112.05243 44 0 0.3277992 -0.4780739 0.4780739 0.3277992 1.5000000 2.1250000 2.5000000 3.5001126 122.490225 6.405777 4.664863 4.664863 3.770056 2.2937563 2.2937563 1.2231378 1.2231378 0.5423632 0.5423632 0.2489835 0.2489835 -1.05 4.827551e+01 6.950000 4.1180672 4.9500000 48.14051 5.106527 0.000000 0.000000 0.000000 0.000000 5.969305 0.000000 4.794537 0.000000 0.000000 18.228060 6.923737 6.076020 0.000000 9.901065 5.969305 0.000000 0.000000 0.000000 6.923737 0.000000 24.304080 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.075833 4.794537 0.000000 6.923737 24.304080 0.000000 0.000000 0 37.30 5.969305 4.794537 0 0.000000 0.000000 6.076020 6.076020 12.152040 6.923737 0.000000 5.106527 0.0000000 0.000000 9.7534297 8.0194104 0.0000000 -0.9137963 0.0000000 5.9820370 1.8255858 0.0000000 0.1666667 8 1 2 0 0 0 0 0 0 1 1 2 2 0 0 0 0 1.20330 31.5898 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65-85-0 O=C(O)c1ccccc1 2.1523239 10.200926 -0.8790741 10.200926 0.3310185 0.6106035 122.123 116.075 122.03678 46 0 0.3351782 -0.4776393 0.4776393 0.3351782 1.2222222 1.7777778 2.1111111 2.9814546 203.415953 6.690234 4.742213 4.742213 4.304531 2.5884145 2.5884145 1.6711780 1.6711780 1.0207396 1.0207396 0.5807298 0.5807298 -1.31 1.292253e+02 5.820039 2.3067636 1.2877050 52.75210 5.106527 0.000000 0.000000 0.000000 0.000000 5.969305 0.000000 4.794537 0.000000 0.000000 18.199101 12.132734 0.000000 5.563452 9.901065 5.969305 0.000000 0.000000 0.000000 0.000000 0.000000 35.895287 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.075833 0.000000 0.000000 10.357989 30.331835 0.000000 0.000000 0 37.30 5.969305 4.794537 0 0.000000 5.563452 0.000000 0.000000 30.331835 0.000000 0.000000 5.106527 0.0000000 0.000000 10.2009259 8.3848148 0.3310185 -0.8790741 8.2956481 0.0000000 0.0000000 0.0000000 0.0000000 9 1 2 0 0 0 1 0 1 1 1 2 1 0 0 0 1 1.38480 33.4013 0 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
124-07-2 O=C(O)CCCCCCC 3.3597452 10.031994 -0.6699088 10.031994 0.3370181 0.5811557 144.214 128.086 144.11503 60 0 0.3028396 -0.4812304 0.4812304 0.3028396 1.2000000 1.8000000 2.3000000 2.8385891 89.258381 7.819991 6.598103 6.598103 4.770056 3.9883911 3.9883911 2.5579521 2.5579521 1.4941956 1.4941956 0.8797791 0.8797791 -0.53 1.421952e+02 9.470000 6.5880638 7.4700000 62.24960 5.106527 0.000000 0.000000 0.000000 0.000000 5.969305 4.794537 0.000000 0.000000 0.000000 32.607024 6.420822 6.420822 0.000000 9.901065 5.969305 0.000000 0.000000 0.000000 45.448667 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.075833 4.794537 0.000000 45.448667 0.000000 0.000000 0.000000 0 37.30 5.969305 4.794537 0 0.000000 6.420822 12.841643 19.262465 0.000000 0.000000 6.923737 5.106527 0.0000000 0.000000 10.0319941 8.2700042 0.0000000 -0.6699088 0.0000000 5.8845814 2.1499957 0.0000000 0.8750000 10 1 2 0 0 0 0 0 0 1 1 2 6 0 0 0 0 2.43150 41.0118 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0
112-05-0 O=C(O)CCCCCCCC 3.2169361 10.088167 -0.6662116 10.088167 0.3394097 0.5783199 158.241 140.097 158.13068 66 0 0.3028396 -0.4812304 0.4812304 0.3028396 1.0909091 1.6363636 2.1818182 2.8497613 99.735855 8.527098 7.305209 7.305209 5.270056 4.4883911 4.4883911 2.9115055 2.9115055 1.7441956 1.7441956 1.0565558 1.0565558 -0.53 2.408959e+02 10.470000 7.5755966 9.4700000 68.61454 5.106527 0.000000 0.000000 0.000000 0.000000 5.969305 4.794537 0.000000 0.000000 0.000000 39.027845 6.420822 6.420822 0.000000 9.901065 5.969305 0.000000 0.000000 0.000000 51.869489 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.075833 4.794537 0.000000 51.869489 0.000000 0.000000 0.000000 0 37.30 5.969305 4.794537 0 0.000000 6.420822 12.841643 25.683287 0.000000 0.000000 6.923737 5.106527 0.0000000 0.000000 10.0881670 8.3161770 0.0000000 -0.6662116 0.0000000 7.2507080 2.1778263 0.0000000 0.8888889 11 1 2 0 0 0 0 0 0 1 1 2 7 0 0 0 0 2.82160 45.6288 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0
143-07-7 O=C(O)CCCCCCCCCCC 4.7455085 10.206402 -0.6593094 10.206402 0.3430900 0.5412526 200.322 176.130 200.17763 84 0 0.3028396 -0.4812304 0.4812304 0.3028396 0.8571429 1.2857143 1.7142857 2.8840646 132.283419 10.648418 9.426530 9.426530 6.770056 5.9883911 5.9883911 3.9721657 3.9721657 2.4941956 2.4941956 1.5868859 1.5868859 -0.53 1.119282e+03 13.470000 10.5501925 11.4700000 87.70937 5.106527 0.000000 0.000000 0.000000 0.000000 5.969305 4.794537 0.000000 0.000000 0.000000 58.290310 6.420822 6.420822 0.000000 9.901065 5.969305 0.000000 0.000000 0.000000 71.131953 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.075833 4.794537 0.000000 71.131953 0.000000 0.000000 0.000000 0 37.30 5.969305 4.794537 0 0.000000 6.420822 12.841643 44.945751 0.000000 0.000000 6.923737 5.106527 0.0000000 0.000000 10.2064018 8.4132857 0.0000000 -0.6593094 0.0000000 11.4782122 2.2280765 0.0000000 0.9166667 14 1 2 0 0 0 0 0 0 1 1 2 10 0 0 0 0 3.99190 59.4798 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0
79-14-1 O=C(O)CO 3.2377036 9.118056 -1.1898148 9.118056 0.7777778 0.4236141 76.051 72.019 76.01604 30 0 0.3288499 -0.4795408 0.4795408 0.3288499 1.8000000 2.0000000 2.0000000 2.8473789 40.157722 4.284457 2.509782 2.509782 2.270056 1.0975121 1.0975121 0.5518524 0.5518524 0.1352604 0.1352604 0.0000000 0.0000000 -0.57 9.651485e+00 4.430000 1.7215452 3.4300000 28.85418 10.213055 6.606882 0.000000 0.000000 0.000000 5.969305 0.000000 4.794537 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15.007592 5.969305 0.000000 0.000000 0.000000 0.000000 6.606882 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 22.789242 4.794537 0.000000 0.000000 0.000000 0.000000 0.000000 0 57.53 12.576187 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15.007592 0.0000000 0.000000 9.1180556 15.0162037 0.0000000 -1.1898148 0.0000000 0.0000000 -0.7777778 0.0000000 0.5000000 5 2 3 0 0 0 0 0 0 2 2 3 1 0 0 0 0 -0.93670 14.7216 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65733-16-6 O=C(OC(C)C)C=C(C=CCC(C)CCCC(OC)(C)C)C 5.9358011 11.480360 -0.2713005 11.480360 0.0221614 0.3211926 310.478 276.206 310.25079 128 0 0.3307647 -0.4598021 0.4598021 0.3307647 1.2272727 1.8636364 2.4090909 4.0520732 378.141534 17.173362 15.439923 15.439923 10.158703 8.2660308 8.2660308 6.9732842 6.9732842 3.6449208 3.6449208 2.0827344 2.0827344 -1.09 2.965241e+04 20.910000 10.6052153 11.5566649 136.31762 9.473726 0.000000 0.000000 0.000000 0.000000 5.969305 0.000000 4.794537 0.000000 0.000000 31.917421 58.951340 13.185818 11.705017 14.268263 5.969305 0.000000 0.000000 5.917906 78.930727 7.109797 23.801165 0 0.000000 0.000000 0.000000 0.000000 0.000000 24.784120 14.268263 5.917906 67.225710 23.801165 0.000000 0.000000 0 35.53 0.000000 4.794537 0 17.674322 5.917906 18.414748 12.841643 13.185818 26.847232 26.847232 9.473726 10.5139612 0.000000 11.4803598 0.0000000 0.9068815 0.3669603 0.0000000 10.0765785 12.1358416 1.7694171 0.7368421 22 0 3 0 0 0 0 0 0 3 0 3 10 0 0 0 0 5.06200 92.8450 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22781-23-3 O=C(Oc1cccc2OC(Oc12)(C)C)NC 6.8834086 11.112714 -0.7316592 11.112714 0.3494676 0.7896947 223.228 210.124 223.08446 86 0 0.4119739 -0.4488961 0.4488961 0.4119739 1.3750000 2.1250000 2.8125000 2.2980828 427.992781 11.759149 9.365044 9.365044 7.515968 4.9228860 4.9228860 3.8268827 3.8268827 2.0531624 2.0531624 1.4393625 1.4393625 -1.91 4.481112e+03 10.602586 3.5887597 1.8844556 93.30230 19.527378 0.000000 11.499024 11.536623 0.000000 6.093240 0.000000 4.794537 0.000000 0.000000 6.066367 12.132734 20.895146 0.000000 19.005126 6.093240 0.000000 5.316789 0.000000 19.634586 7.047672 18.199101 0 17.248535 19.527378 4.794537 17.248535 0.000000 18.928023 0.000000 0.000000 13.847474 18.199101 0.000000 0.000000 0 56.79 11.880351 4.794537 0 0.000000 17.248535 0.000000 7.047672 32.046576 0.000000 5.316789 14.210589 16.1044645 0.000000 11.1127145 2.3678293 0.0000000 0.6479038 5.1542597 -0.5400869 3.5767304 1.4928514 0.3636364 16 1 5 0 1 1 1 0 1 4 1 5 1 0 0 0 2 1.91210 56.8607 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
72490-01-8 O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2 5.8446220 11.067205 -0.4326768 11.067205 0.3567132 0.7938097 301.342 282.190 301.13141 116 0 0.4067345 -0.4917556 0.4917556 0.4067345 0.9545455 1.5909091 2.2727273 1.7372920 568.972626 15.623110 12.450466 12.450466 10.775188 7.1406820 7.1406820 4.3822277 4.3822277 2.7182001 2.7182001 1.7326304 1.7326304 -2.69 1.129118e+05 15.694198 8.5644246 5.3601057 129.36523 19.527378 23.855418 0.000000 0.000000 0.000000 6.093240 0.000000 4.794537 0.000000 0.000000 18.199101 43.321940 0.000000 13.151638 19.005126 6.093240 0.000000 5.316789 0.000000 6.923737 19.758520 54.597304 0 17.248535 14.790515 4.794537 17.248535 0.000000 25.851760 4.736863 0.000000 6.923737 54.597304 0.000000 0.000000 0 56.79 6.093240 4.794537 0 0.000000 25.508032 11.499024 0.000000 6.923737 54.597304 5.316789 14.210589 15.9465035 0.000000 11.0672050 2.5870286 0.0000000 2.2398834 16.8802309 -0.4326768 2.8784922 0.0000000 0.2352941 22 1 5 0 0 0 2 0 2 4 1 5 7 0 0 0 2 3.60380 83.4777 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
72963-72-5 O=C(OCN1C(=O)N(CC#C)CC1(=O))C2C(C=C(C)C)C2(C)(C) 6.7952446 12.243448 -0.5169855 12.243448 0.0628190 0.3343059 318.373 296.197 318.15796 124 0 0.3303146 -0.4433616 0.4433616 0.3303146 1.4347826 2.0869565 2.6521739 1.9325904 610.573132 17.361443 13.958142 13.958142 10.695613 7.5418245 7.5418245 6.8258414 6.8258414 4.4241638 4.4241638 2.9705738 2.9705738 -2.29 1.029084e+05 17.070007 6.0717893 3.2356544 135.99406 9.636773 6.544756 6.730817 0.000000 5.907180 12.000420 9.589074 9.694447 0.000000 6.423350 31.417033 25.180371 0.000000 12.462663 19.120475 17.907599 0.000000 9.799819 17.250803 27.694949 19.820330 11.649125 0 12.343784 0.000000 4.794537 0.000000 0.000000 47.527749 14.325937 29.594587 27.694949 11.649125 0.000000 0.000000 0 66.92 11.938294 14.383612 0 43.040437 0.000000 10.473014 4.899910 0.000000 27.694949 11.996454 11.160213 5.2023618 0.000000 38.1748042 0.0000000 0.9826770 1.4157871 -0.5169855 7.2141184 7.6105703 0.0000000 0.5882353 23 0 6 1 1 2 0 0 0 4 0 6 5 1 1 2 2 1.62290 83.7990 0 0 0 0 0 0 0 0 0 0 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1
26530-20-1 O=C1C=CSN1CCCCCCCC 5.9772597 11.158795 0.1560724 11.158795 0.1560724 0.6371109 213.346 194.194 213.11874 80 0 0.2600659 -0.2684866 0.2684866 0.2600659 1.2142857 1.9285714 2.5714286 2.0474971 289.477680 10.225768 8.868158 9.684655 6.842535 5.4913504 6.3279033 3.6162705 4.5400276 2.3592837 3.2340820 1.4958153 2.2192693 -0.57 2.010917e+03 11.504460 6.8207438 4.0927958 89.72353 0.000000 0.000000 0.000000 0.000000 5.559267 0.000000 8.751198 0.000000 0.000000 0.000000 50.560332 6.420822 17.991186 0.000000 0.000000 11.532487 0.000000 3.956661 0.000000 51.993423 0.000000 21.800234 0 0.000000 5.559267 0.000000 0.000000 11.532487 3.956661 6.544756 0.000000 45.448667 16.240967 0.000000 0.000000 0 22.00 0.000000 4.794537 0 5.559267 0.000000 12.965578 43.636595 6.066367 9.336724 6.923737 0.000000 1.8331555 1.522006 11.1587948 1.8605320 0.1560724 0.0000000 1.6406246 7.6960441 3.1327707 0.0000000 0.7272727 14 0 2 0 0 0 0 1 1 3 0 3 7 0 0 0 1 3.27030 61.9550 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0
81-81-2 O=C1c3ccccc3(OC(O)=C1C(c2ccccc2)CC(=O)C) 3.5502527 12.814247 -0.5328184 12.814247 0.0640633 0.7992063 308.333 292.205 308.10486 116 0 0.2897559 -0.4803807 0.4803807 0.2897559 1.0869565 1.7391304 2.4347826 2.2586253 909.550973 16.396977 12.652568 12.652568 11.075387 7.3672892 7.3672892 5.5155820 5.5155820 3.8553360 3.8553360 2.8112416 2.8112416 -2.88 1.877850e+05 15.032579 6.0848966 2.8788856 132.55203 9.523678 11.366265 0.000000 5.428790 5.946308 0.000000 9.589074 0.000000 0.000000 0.000000 42.464570 24.619923 12.338728 10.949676 14.318216 16.752489 0.000000 0.000000 0.000000 19.262465 0.000000 75.947534 0 5.946308 5.428790 0.000000 5.946308 0.000000 10.889772 4.794537 0.000000 30.389368 63.808992 0.000000 10.969244 0 67.51 11.864214 14.695602 0 23.196309 10.969244 5.563452 6.923737 24.265468 30.331835 0.000000 4.417151 5.4019012 0.000000 24.4869569 10.6493476 0.9430749 -1.0239159 15.9490565 0.1256682 1.4679105 0.0000000 0.1578947 23 1 4 0 0 0 2 1 3 4 1 4 4 0 0 0 3 3.60960 87.7318 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28772-56-7 O=C1Oc5ccccc5(C(O)=C1C(c2ccccc2)CC(O)c3ccc(cc3)c4ccc(cc4)Br) 5.4205775 13.000610 -0.8569961 13.000610 0.1078802 0.2295901 527.414 504.230 526.07797 174 0 0.3433537 -0.5065920 0.5065920 0.3433537 0.7428571 1.3428571 2.0285714 1.5040707 1507.150749 24.363232 18.765650 20.351647 17.008040 11.3464506 12.1394489 8.4916319 9.4073074 6.3022471 6.8309126 4.4605216 4.7248544 -3.67 1.176133e+08 23.089681 9.9027088 4.7843298 210.80153 14.630206 11.332532 0.000000 0.000000 0.000000 5.625586 0.000000 4.794537 0.000000 0.000000 94.792716 52.940096 10.390626 17.053642 14.630206 26.899188 0.000000 0.000000 0.000000 18.442694 0.000000 134.711438 0 16.876415 5.625586 0.000000 5.749512 15.929944 10.213055 0.000000 0.000000 35.133049 116.812648 0.000000 22.096147 0 70.67 17.647459 15.007592 0 17.733785 10.969244 26.726526 0.000000 24.265468 78.862772 15.929944 4.417151 6.5513609 3.453515 13.0006100 22.7373420 3.5474625 -0.6650967 32.1084850 -0.6503453 0.0000000 0.0000000 0.1000000 35 2 4 0 0 0 4 1 5 4 2 5 6 0 0 0 5 7.18370 141.5886 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2527-66-4 O=C2c1ccccc1SN2C 5.2540313 11.301620 0.1024074 11.301620 0.1024074 0.5808398 165.217 158.161 165.02483 56 0 0.2677434 -0.2677760 0.2677760 0.2677434 1.3636364 2.0909091 2.8181818 3.0434522 440.533938 7.844935 6.073111 6.889608 5.287694 3.3389931 4.1123898 2.3900672 3.5601903 1.6387500 2.6311263 1.0815326 1.9509619 -1.09 5.190878e+02 6.609667 2.2023701 0.8862353 67.85060 0.000000 0.000000 0.000000 0.000000 5.559267 0.000000 8.751198 0.000000 0.000000 0.000000 23.665221 12.132734 7.047672 10.086144 0.000000 21.618631 0.000000 3.956661 7.047672 0.000000 0.000000 34.619272 0 0.000000 5.559267 0.000000 0.000000 11.532487 3.956661 7.047672 0.000000 0.000000 29.060005 0.000000 10.086144 0 22.00 0.000000 4.794537 0 5.559267 0.000000 10.086144 11.532487 11.004333 24.265468 0.000000 0.000000 2.6990741 1.482917 11.3016204 0.8194444 0.1024074 0.0000000 7.6431481 0.0000000 0.0000000 1.7847222 0.1250000 11 0 2 0 0 0 1 1 2 3 0 3 0 0 0 0 2 1.60000 47.0660 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7/4/4299 O=C2c1ccccc1SN2CCCC 6.3298695 11.807689 0.1657870 11.807689 0.1657870 0.7582015 207.298 194.194 207.07179 74 0 0.2680075 -0.2677647 0.2680075 0.2677647 1.3571429 2.1428571 2.8571429 2.4665481 483.238343 9.966255 8.194432 9.010928 6.825698 4.9151141 5.6885108 3.3482597 4.4114334 2.2672865 3.3887623 1.4663570 2.4985618 -1.09 2.516271e+03 9.464453 3.9644067 1.5960160 86.94543 0.000000 0.000000 0.000000 0.000000 5.559267 0.000000 8.751198 0.000000 0.000000 0.000000 37.009780 18.553556 6.544756 10.086144 0.000000 21.618631 0.000000 3.956661 0.000000 26.310137 0.000000 34.619272 0 0.000000 5.559267 0.000000 0.000000 11.532487 3.956661 6.544756 0.000000 19.765380 29.060005 0.000000 10.086144 0 22.00 0.000000 4.794537 0 5.559267 0.000000 29.472544 0.000000 11.532487 28.222129 6.923737 0.000000 2.9466232 1.568009 11.8076890 0.8551880 0.1657870 0.0000000 7.7951450 2.2017994 2.9930924 0.0000000 0.3636364 14 0 2 0 0 0 1 1 2 3 0 3 3 0 0 0 2 2.86310 60.9930 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
83-79-4 O=C3c5ccc1OC(C(=C)C)Cc1c5(OC4COc2cc(OC)c(OC)cc2C34) 7.9161608 13.517073 -0.4552177 13.517073 0.0227731 0.7399961 394.423 372.247 394.14164 150 0 0.1775661 -0.4928542 0.4928542 0.1775661 1.1034483 1.8620690 2.5862069 1.5816249 1040.148959 20.283728 16.612262 16.612262 14.011570 9.5896673 9.5896673 7.6301529 7.6301529 5.8689920 5.8689920 4.3407958 4.3407958 -3.15 6.649941e+06 17.915324 6.4399719 2.5847533 168.52501 23.684315 36.063350 17.282269 0.000000 0.000000 0.000000 4.794537 0.000000 0.000000 0.000000 6.578936 30.695943 23.614092 25.700953 28.478852 5.783245 0.000000 0.000000 0.000000 31.470398 20.826477 53.107863 0 28.747559 23.684315 0.000000 28.747559 0.000000 38.817655 6.420822 0.000000 34.326535 36.417508 0.000000 0.000000 0 63.22 12.021872 4.794537 0 18.494093 34.982320 22.449519 0.000000 26.352329 19.056471 6.578936 23.684315 29.0036616 0.000000 13.5170730 0.0000000 3.2185662 2.6819369 7.2251506 0.1574115 6.2209126 3.1419542 0.3478261 29 0 6 0 3 3 2 0 2 6 0 6 3 0 0 0 5 3.70330 105.9045 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 6 0 0 0 0 5 0 0 0 0 0 0 0 0 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
104-55-2 O=CC=Cc1ccccc1 4.2727589 9.891373 0.7708333 9.891373 0.7708333 0.4433688 132.162 124.098 132.05751 50 0 0.1423572 -0.2985637 0.2985637 0.1423572 1.1000000 1.8000000 2.4000000 2.7587670 223.743399 7.234204 5.527050 5.527050 4.931852 3.1017277 3.1017277 1.9058831 1.9058831 1.1668150 1.1668150 0.7145449 0.7145449 -1.37 2.516672e+02 6.745875 3.6165879 1.8597895 59.99815 0.000000 6.286161 0.000000 0.000000 0.000000 0.000000 4.794537 0.000000 0.000000 0.000000 36.407855 11.639472 0.000000 0.000000 4.794537 12.362181 0.000000 0.000000 0.000000 0.000000 0.000000 41.971307 0 0.000000 0.000000 0.000000 0.000000 0.000000 6.286161 4.794537 0.000000 5.563452 36.407855 0.000000 6.076020 0 17.07 0.000000 4.794537 0 0.000000 0.000000 11.849612 6.076020 6.076020 30.331835 0.000000 0.000000 0.0000000 0.000000 9.8913733 0.0000000 1.0505556 0.0000000 9.7015897 4.0231481 0.0000000 0.0000000 0.0000000 10 0 1 0 0 0 1 0 1 1 0 1 2 0 0 0 1 1.89870 41.5400 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
111-30-8 O=CCCCC=O 4.0610450 9.563750 0.5126389 9.563750 0.5126389 0.3817102 100.117 92.053 100.05243 40 0 0.1195035 -0.3034027 0.3034027 0.1195035 1.0000000 1.4285714 1.7142857 2.6795492 51.100494 5.535534 4.092517 4.092517 3.414214 2.2879011 2.2879011 1.2642370 1.2642370 0.6439506 0.6439506 0.2845178 0.2845178 -0.66 3.550961e+01 6.340000 5.3400000 5.3400000 42.52206 9.589074 12.572321 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6.420822 12.841643 0.000000 9.589074 12.572321 0.000000 0.000000 0.000000 19.262465 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 12.572321 9.589074 0.000000 19.262465 0.000000 0.000000 0.000000 0 34.14 0.000000 9.589074 0 0.000000 19.262465 12.572321 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000000 0.000000 19.1275000 0.0000000 0.0000000 0.0000000 0.0000000 3.3725000 0.0000000 0.0000000 0.6000000 7 0 2 0 0 0 0 0 0 2 0 2 4 0 0 0 0 0.55450 25.9790 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0
64-18-6 O=CO 2.4834892 8.361111 -0.2500000 8.361111 0.2500000 0.3801607 46.025 44.009 46.00548 18 0 0.2901288 -0.4834666 0.4834666 0.2901288 2.0000000 2.0000000 2.0000000 2.1874961 10.264663 2.707107 1.432812 1.432812 1.414214 0.4939012 0.4939012 0.1054093 0.1054093 0.0000000 0.0000000 0.0000000 0.0000000 -0.53 2.754888e+00 2.470000 1.4700000 1.4700000 17.69501 5.106527 0.000000 0.000000 0.000000 6.472221 0.000000 4.794537 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9.901065 6.472221 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.578748 4.794537 0.000000 0.000000 0.000000 0.000000 0.000000 0 37.30 0.000000 0.000000 0 6.472221 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9.901065 0.0000000 0.000000 8.3611111 6.8888889 0.0000000 0.0000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 3 1 2 0 0 0 0 0 0 1 1 2 0 0 0 0 0 -0.29920 8.6928 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
731-27-1 O=S(=O)(N(c1ccc(cc1)C)SC(F)(Cl)Cl)N(C)C 6.2613907 13.366933 -3.9173403 13.366933 0.1639906 0.6060964 347.264 334.160 345.97795 108 0 0.3241257 -0.1935718 0.3241257 0.1935718 1.2105263 1.6842105 2.0526316 3.2412240 529.455788 14.844935 10.470715 13.615566 8.537529 5.0915279 8.0178170 3.8898822 8.9057262 2.1022046 5.4414656 1.1418156 3.9861526 -0.21 7.980233e+03 16.843220 6.0505382 4.6786529 126.33755 0.000000 0.000000 0.000000 0.000000 0.000000 14.128485 0.000000 0.000000 20.823950 0.000000 40.898065 19.056471 26.043267 5.687386 12.808212 51.046518 0.000000 4.305216 0.000000 10.842893 17.805866 29.828920 0 0.000000 3.710522 10.077801 0.000000 35.149803 30.737512 10.209329 6.923737 5.563452 24.265468 0.000000 0.000000 0 40.62 14.128485 12.808212 0 17.635309 0.000000 13.579190 14.095344 24.265468 6.923737 0.000000 23.201880 36.5785852 10.677794 0.0000000 0.0000000 1.2007729 0.0000000 6.4987078 0.0000000 1.8514453 -1.2517498 0.4000000 19 0 4 0 0 0 1 0 1 3 0 9 5 0 0 0 1 3.31442 79.4008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 3 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1085-98-9 O=S(=O)(N(c1ccccc1)SC(F)(Cl)Cl)N(C)C 5.5015939 13.287651 -3.9044907 13.287651 0.1581327 0.6143393 333.237 322.149 331.96230 102 0 0.3241257 -0.1935721 0.3241257 0.1935721 1.2222222 1.7222222 2.1111111 3.2053528 491.039141 13.974692 9.548065 12.692916 8.143682 4.6808443 7.6071334 3.3898822 8.4057262 1.8244268 5.1636878 1.0250463 3.8693832 -0.21 5.632826e+03 15.846211 5.8326985 4.1671118 119.97261 0.000000 0.000000 0.000000 0.000000 0.000000 14.128485 0.000000 0.000000 20.823950 0.000000 41.400981 12.132734 26.043267 5.687386 12.808212 51.046518 0.000000 4.305216 0.000000 3.919155 17.805866 30.331835 0 0.000000 3.710522 10.077801 0.000000 35.149803 30.737512 10.209329 0.000000 0.000000 30.331835 0.000000 0.000000 0 40.62 14.128485 12.808212 0 17.635309 0.000000 8.015738 26.228078 18.199101 0.000000 0.000000 23.201880 36.3142273 10.609393 0.0000000 0.0000000 0.2495602 0.0000000 7.9650249 0.0000000 0.0000000 -1.2493169 0.3333333 18 0 4 0 0 0 1 0 1 3 0 9 5 0 0 0 1 3.00600 74.6638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
67564-91-4 O1C(C)CN(CC1C)CC(C)Cc2ccc(cc2)C(C)(C)C 5.1120181 5.819561 0.2403015 5.819561 0.2403015 0.8232916 303.490 270.226 303.25621 124 0 0.0677697 -0.3729052 0.3729052 0.0677697 1.0909091 1.6363636 2.1363636 1.8748773 449.590743 16.328063 15.225341 15.225341 10.236202 8.7100524 8.7100524 8.2320794 8.2320794 4.4692306 4.4692306 3.4819838 3.4819838 -0.86 5.426588e+04 17.493177 7.1425220 5.1005027 136.40814 4.736863 0.000000 0.000000 0.000000 0.000000 0.000000 4.899910 0.000000 0.000000 0.000000 51.960417 42.728096 19.634269 12.207933 4.736863 0.000000 0.000000 4.899910 5.917906 65.586168 19.634269 35.392371 0 0.000000 0.000000 0.000000 0.000000 0.000000 36.742112 16.572675 5.917906 52.669326 24.265468 0.000000 0.000000 0 12.47 0.000000 0.000000 0 5.414991 18.125839 19.510334 17.671659 0.000000 0.000000 70.707801 4.736863 5.8195615 0.000000 2.5625231 0.0000000 3.1102907 0.6786914 9.1995715 1.8832449 16.8294502 0.0000000 0.7000000 22 0 2 0 1 1 1 0 1 2 0 2 4 0 1 1 2 4.27190 94.4590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
75-21-8 O1CC1 2.3343357 4.500000 1.0000000 4.500000 1.0000000 0.3490216 44.053 40.021 44.02621 18 0 0.0701144 -0.3766676 0.3766676 0.0701144 1.3333333 1.6666667 1.6666667 2.2500000 7.509775 2.121320 1.822462 1.822462 1.500000 1.0773503 1.0773503 0.6123724 0.6123724 0.2041241 0.2041241 0.0000000 0.0000000 -0.04 8.754888e+00 1.297838 0.2061651 0.0034028 19.21191 4.736863 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13.213764 4.736863 0.000000 0.000000 0.000000 0.000000 0.000000 13.213764 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 13.213764 4.736863 0.000000 0.000000 0.000000 0.000000 0.000000 0 12.53 0.000000 0.000000 0 0.000000 0.000000 13.213764 0.000000 0.000000 0.000000 4.736863 0.000000 4.5000000 0.000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0000000 0.0000000 1.0000000 3 0 1 0 1 1 0 0 0 1 0 1 0 0 1 1 1 0.01660 10.8190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7747-35-5 O2CN1COCC1(C2)CC 3.5325490 5.351667 0.2361111 5.351667 0.2361111 0.5304683 143.186 130.082 143.09463 58 0 0.1014661 -0.3639634 0.3639634 0.1014661 1.3000000 1.9000000 2.3000000 2.1532404 127.567797 7.027098 6.299244 6.299244 4.872939 3.7785298 3.7785298 3.0728519 3.0728519 2.5646540 2.5646540 1.6547367 1.6547367 -0.12 3.703733e+02 6.581503 2.1865751 0.7125101 60.90417 9.473726 13.461633 0.000000 0.000000 0.000000 0.000000 0.000000 4.899910 0.000000 0.000000 6.923737 6.420822 0.000000 18.752689 9.473726 0.000000 0.000000 4.899910 0.000000 18.883484 26.675397 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 37.114232 9.473726 0.000000 13.344559 0.000000 0.000000 0.000000 0 21.70 0.000000 0.000000 0 5.538925 0.000000 33.096219 0.000000 0.000000 0.000000 11.823647 9.473726 10.7033333 0.000000 2.2708333 0.0000000 0.2361111 0.0000000 0.0000000 1.1319444 5.4077778 0.0000000 1.0000000 10 0 3 0 2 2 0 0 0 3 0 3 1 0 2 2 2 0.41260 36.4990 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
67-63-0 OC(C)C 0.7746254 8.055556 -0.1666667 8.055556 0.1666667 0.4284048 60.096 52.032 60.05751 26 0 0.0483476 -0.3937069 0.3937069 0.0483476 1.5000000 1.5000000 1.5000000 2.3237900 8.000000 3.577350 3.024564 3.024564 1.732051 1.4128994 1.4128994 1.0937480 1.0937480 0.0000000 0.0000000 0.0000000 0.0000000 -0.04 3.245112e+00 3.960000 1.2978378 1128.9600000 26.26337 5.106527 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13.847474 6.103966 0.000000 5.106527 0.000000 0.000000 0.000000 0.000000 19.951441 0.000000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.210494 0.000000 0.000000 13.847474 0.000000 0.000000 0.000000 0 20.23 0.000000 0.000000 0 6.103966 0.000000 0.000000 0.000000 13.847474 0.000000 0.000000 5.106527 0.0000000 0.000000 0.0000000 8.0555556 0.0000000 0.0000000 0.0000000 -0.1666667 3.4444444 0.0000000 1.0000000 4 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0.38710 17.3548 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
94361-06-5 OC(c1ccc(cc1)Cl)(Cn2ncnc2)C(C)C3CC3 4.0496082 11.292530 -0.9449846 11.292530 0.1739588 0.9214211 291.782 273.638 291.11384 106 0 0.1372548 -0.3829225 0.3829225 0.1372548 1.4000000 2.1000000 2.6500000 1.9486625 565.314379 14.164926 11.406941 12.162870 9.593172 6.9023883 7.2803527 5.6503141 6.0867498 4.2961398 4.5481161 2.7841751 2.9101633 -1.39 6.647925e+04 13.586547 5.1852770 2.5796795 122.96164 5.106527 18.255691 0.000000 0.000000 0.000000 0.000000 0.000000 9.665781 5.098682 0.000000 30.657411 42.373641 5.022633 6.544756 5.106527 11.600940 0.000000 14.764463 11.835812 31.911188 0.000000 47.506193 0 0.000000 0.000000 0.000000 0.000000 11.600940 19.870991 12.145807 11.835812 25.328832 36.920108 5.022633 0.000000 0 50.94 5.601051 5.106527 0 5.917906 17.485296 5.563452 19.168963 11.009123 24.265468 17.006397 11.600940 1.6879833 5.949778 3.9535740 16.0952572 -0.0590586 0.7565509 7.4463442 5.5073671 2.5233149 0.0000000 0.4666667 20 1 4 1 0 1 1 1 2 4 1 5 5 1 0 1 3 2.86540 77.2588 0 1 0 0 0 3 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
59-50-7 Oc1ccc(c(c1)C)Cl 4.8528159 8.878858 0.2610185 8.878858 0.2610185 0.5897675 142.585 135.529 142.01854 48 0 0.1154448 -0.5079548 0.5079548 0.1154448 1.4444444 2.1111111 2.5555556 3.1716780 220.156178 6.853371 5.057229 5.813158 4.198377 2.6506229 3.0285874 1.9334868 2.3406869 1.1415273 1.5656066 0.6288709 0.7464194 -0.69 1.042009e+02 6.430337 2.2753640 1.3601610 58.89385 5.106527 5.749512 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11.600940 30.686290 5.022633 0.000000 5.106527 11.600940 0.000000 0.000000 0.000000 6.923737 0.000000 28.785186 0 5.749512 0.000000 0.000000 5.749512 11.600940 5.106527 0.000000 6.923737 5.563452 18.199101 5.022633 0.000000 0 20.23 0.000000 0.000000 0 5.749512 5.022633 5.563452 0.000000 18.199101 6.923737 0.000000 16.707467 0.0000000 5.669537 0.0000000 9.5666358 0.8996914 0.2610185 4.8649691 0.0000000 1.8492593 0.0000000 0.1428571 9 1 1 0 0 0 1 0 1 1 1 2 0 0 0 0 1 2.35402 37.8538 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
120-32-1 Oc1ccc(cc1Cc2ccccc2)Cl 5.5683403 9.637633 0.2946788 9.637633 0.2946788 0.8162310 218.683 207.595 218.04984 76 0 0.1187065 -0.5076618 0.5076618 0.1187065 1.0000000 1.7333333 2.4666667 2.2807330 451.348062 10.673362 8.151087 8.907016 7.254020 4.7684133 5.1463778 3.4354095 3.8718453 2.2789413 2.5140385 1.5114469 1.7061471 -1.47 3.330153e+03 10.061639 4.3672213 2.5093657 93.95094 5.106527 5.749512 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41.932775 29.326004 11.443455 0.000000 5.106527 11.600940 0.000000 0.000000 0.000000 6.420822 0.000000 64.680473 0 5.749512 0.000000 0.000000 5.749512 11.600940 5.106527 6.420822 0.000000 11.126903 48.530937 5.022633 0.000000 0 20.23 0.000000 5.106527 0 0.000000 17.192967 11.126903 0.000000 18.199101 30.331835 0.000000 11.600940 0.0000000 5.871938 0.0000000 10.2892355 2.0173765 0.2946788 15.1029289 0.7016204 0.0000000 0.0000000 0.0769231 15 1 1 0 0 0 2 0 2 1 1 2 2 0 0 0 2 3.63640 62.3648 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
90-43-7 Oc1ccccc1c2ccccc2 4.9029059 9.563947 0.3275000 9.563947 0.3275000 0.6969385 170.211 160.131 170.07316 64 0 0.1228984 -0.5073115 0.5073115 0.1228984 0.6923077 1.3076923 2.0000000 2.5360704 392.879048 9.096012 7.143366 7.143366 6.377010 4.2116407 4.2116407 2.8831745 2.8831745 1.9888436 1.9888436 1.3354607 1.3354607 -1.76 1.459757e+03 7.866896 3.3149108 1.5411516 77.28273 5.106527 5.749512 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48.530937 11.629819 5.563452 0.000000 5.106527 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54.597304 0 16.876415 0.000000 0.000000 5.749512 0.000000 5.106527 0.000000 0.000000 0.000000 54.597304 0.000000 11.126903 0 20.23 0.000000 5.106527 0 0.000000 5.749512 11.126903 0.000000 6.066367 48.530937 0.000000 0.000000 0.0000000 0.000000 0.0000000 9.5639475 1.9200926 0.3275000 17.1884599 0.0000000 0.0000000 0.0000000 0.0000000 13 1 1 0 0 0 2 0 2 1 1 1 1 0 0 0 2 3.05920 53.5428 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
106-24-1 OCC=C(C)CCC=C(C)C 3.9812806 8.553384 0.1673162 8.553384 0.1673162 0.6171313 154.253 136.109 154.13577 64 0 0.0614435 -0.3922974 0.3922974 0.0614435 1.1818182 1.8181818 2.2727273 3.5443874 150.255712 8.690234 7.723235 7.723235 5.163902 4.0636280 4.0636280 3.0532006 3.0532006 1.5310098 1.5310098 0.8464137 0.8464137 -0.56 2.036951e+02 10.440000 6.1695841 7.3355549 69.43876 5.106527 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23.298249 33.612855 0.000000 6.606882 5.106527 0.000000 0.000000 0.000000 0.000000 33.612855 6.606882 23.298249 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.713409 0.000000 0.000000 33.612855 23.298249 0.000000 0.000000 0 20.23 0.000000 0.000000 0 6.606882 0.000000 12.841643 11.146209 0.000000 6.076020 26.847232 5.106527 0.0000000 0.000000 0.0000000 8.5533842 2.6312949 0.0000000 0.0000000 6.2261451 6.4225091 0.0000000 0.6000000 11 1 1 0 0 0 0 0 0 1 1 1 4 0 0 0 0 2.67140 49.5078 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
100-51-6 OCc1ccccc1 2.6722987 8.537593 0.1397222 8.537593 0.1397222 0.5723436 108.140 100.076 108.05751 42 0 0.0681369 -0.3916805 0.3916805 0.0681369 1.1250000 1.7500000 2.1250000 2.8320858 145.732814 5.819991 4.541072 4.541072 3.931852 2.5804648 2.5804648 1.6437124 1.6437124 1.0253988 1.0253988 0.5834198 0.5834198 -0.82 9.136758e+01 5.319276 2.4782287 1.0739819 48.59058 5.106527 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30.331835 5.563452 0.000000 6.606882 5.106527 0.000000 0.000000 0.000000 0.000000 6.606882 0.000000 35.895287 0 0.000000 0.000000 0.000000 0.000000 0.000000 5.106527 6.606882 0.000000 5.563452 30.331835 0.000000 0.000000 0 20.23 0.000000 0.000000 0 6.606882 0.000000 5.563452 0.000000 0.000000 30.331835 0.000000 5.106527 0.0000000 0.000000 0.0000000 8.5375926 0.9652778 0.0000000 9.5240741 0.0000000 0.1397222 0.0000000 0.1428571 8 1 1 0 0 0 1 0 1 1 1 1 1 0 0 0 1 1.17890 32.3648 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
71-23-8 OCCC 0.9976379 7.875000 0.3194444 7.875000 0.3194444 0.4637840 60.096 52.032 60.05751 26 0 0.0427893 -0.3963874 0.3963874 0.0427893 1.7500000 2.0000000 2.0000000 1.9747449 5.245113 3.414214 2.861427 2.861427 1.914214 1.5233345 1.5233345 0.7236068 0.7236068 0.2236068 0.2236068 0.0000000 0.0000000 -0.04 6.854753e+00 3.960000 2.9600000 1.9600000 26.26337 5.106527 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6.923737 6.420822 6.606882 0.000000 5.106527 0.000000 0.000000 0.000000 0.000000 13.344559 6.606882 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 11.713409 0.000000 0.000000 13.344559 0.000000 0.000000 0.000000 0 20.23 0.000000 0.000000 0 0.000000 6.606882 6.420822 0.000000 0.000000 6.923737 0.000000 5.106527 0.0000000 0.000000 0.0000000 7.8750000 0.0000000 0.0000000 0.0000000 0.8750000 2.2500000 0.0000000 1.0000000 4 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0.38870 17.3768 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
4/4/4719 OCCN1CN(CN(C1)CCO)CCO 3.9244575 8.873357 0.1388194 8.873357 0.1388194 0.4689595 219.285 198.117 219.15829 90 0 0.0558941 -0.3950428 0.3950428 0.0558941 0.6000000 0.8666667 1.0666667 2.3999218 136.152234 11.096012 9.047243 9.047243 7.295555 5.2947332 5.2947332 3.7783660 3.7783660 2.4486833 2.4486833 1.8312204 1.8312204 -0.24 2.377886e+03 12.827751 7.1028699 4.4154846 90.31516 15.319582 0.000000 0.000000 0.000000 0.000000 0.000000 14.699729 0.000000 0.000000 0.000000 0.000000 0.000000 19.634269 39.826720 15.319582 0.000000 0.000000 14.699729 0.000000 0.000000 59.460989 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 89.480300 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0 70.41 0.000000 0.000000 0 19.820646 19.634269 20.006074 0.000000 0.000000 0.000000 14.699729 15.319582 0.0000000 0.000000 6.2762500 26.6200723 0.0000000 0.0000000 0.0000000 0.0000000 4.6036777 0.0000000 1.0000000 15 3 6 0 1 1 0 0 0 6 3 6 6 0 1 1 1 -2.24460 55.9764 0 3 3 0 0 0 0 0 0 0 0 0 0 3 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7173-51-5 CCCCCCCCCCN+(C)CCCCCCCCCC.[Cl-] 7.3026526 2.433032 0.0000000 2.433032 0.0000000 0.2513269 362.086 313.702 361.34753 148 0 0.0781995 -1.0000000 1.0000000 0.0781995 0.4166667 0.6666667 0.9583333 0.0000000 206.009804 17.227922 17.553100 18.309029 11.121320 10.9410963 10.9410963 8.3326925 8.3326925 5.2339895 5.2339895 3.4592395 3.4592395 0.25 8.463568e+04 26.478759 19.5730949 20.2949438 160.52593 16.890064 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90.897334 25.683287 0.000000 27.184857 16.890064 0.000000 0.000000 0.000000 0.000000 116.580620 27.184857 0.000000 0 0.000000 12.407033 0.000000 0.000000 0.000000 31.667888 0.000000 0.000000 116.580620 0.000000 0.000000 0.000000 0 0.00 0.000000 0.000000 0 12.407033 0.000000 0.000000 120.305690 0.000000 0.000000 27.942818 0.000000 1.2417355 0.000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 23.0352035 7.3569966 4.8660644 1.0000000 24 0 1 0 0 0 0 0 0 0 0 2 18 0 0 0 0 4.34820 107.0624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12 0
122454-29-9 N#Cc1c([nH]c(c1Br)C(F)(F)F)c2ccc(cc2)Cl 8.3653977 12.766450 -4.5604080 12.766450 0.0882894 0.7739796 349.537 344.497 347.92767 98 0 0.4319097 -0.3489366 0.4319097 0.3489366 1.2105263 1.7894737 2.2631579 2.6489207 653.339624 14.206742 9.146437 11.488362 8.841554 4.9898852 6.1608479 3.6804377 4.9098718 2.4671558 3.5121304 1.6104695 2.3472858 -1.45 1.732177e+04 13.969642 4.9096051 2.6227037 119.48754 4.983979 11.763149 0.000000 0.000000 0.000000 6.176298 0.000000 0.000000 18.433137 0.000000 23.733674 33.626129 5.022633 15.730099 13.171245 27.530884 5.261892 4.983979 0.000000 6.176298 0.000000 45.018201 0 17.326601 0.000000 13.171245 0.000000 27.530884 4.983979 6.176298 11.331113 11.257380 28.738188 5.022633 11.257380 0 39.58 11.870226 13.171245 0 15.730099 10.586085 0.000000 0.000000 30.334690 0.000000 20.913922 16.862831 38.0145811 8.527413 2.2392267 9.4627927 -0.5007740 0.0000000 7.9282799 -4.5604080 0.0000000 0.0000000 0.0833333 19 1 2 0 0 0 1 1 2 1 1 7 1 0 0 0 2 4.98808 68.6557 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 3 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
120068-37-3 N#Cc1nn(c(N)c1S(=O)C(F)(F)F)c2c(cc(cc2Cl)C(F)(F)F)Cl 6.3606718 12.748496 -5.2486960 12.748496 0.4328845 0.7115156 437.152 433.120 435.93871 140 0 0.4755976 -0.3825278 0.4755976 0.3825278 1.1538462 1.6538462 2.0384615 2.7451014 923.903118 20.024580 11.913904 14.242258 11.784930 6.1245757 8.0303346 4.5873057 6.8103218 2.9334426 4.7033890 1.8903830 3.3075048 -1.97 2.807244e+05 20.343232 6.6392634 3.5990294 152.89703 5.733668 22.469954 16.493497 0.000000 0.000000 11.684629 0.000000 8.890701 36.703064 0.000000 23.201880 12.132734 0.000000 15.608718 30.551389 39.819312 5.261892 9.780485 0.000000 16.580112 5.733668 33.435380 0 11.756608 5.733668 32.160353 0.000000 23.201880 19.497714 16.975868 11.331113 11.257380 17.028218 10.045267 5.687386 0 84.70 60.187577 30.551389 0 0.000000 16.814537 0.000000 6.069221 0.000000 0.000000 5.098682 34.197439 88.3510673 11.479354 -1.1462674 11.0521366 -2.4206487 -0.9020676 2.1923521 -4.7894574 0.0000000 -3.7053577 0.1666667 26 2 5 0 0 0 1 1 2 5 1 14 2 0 0 0 2 4.27918 80.1768 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 3 0 1 0 0 0 0 0 0 0 6 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
138261-41-3 O=N+N=C1NCCN1Cc2cnc(cc2)Cl 3.4761897 10.319524 -0.7075746 10.319524 0.2823611 0.4879984 255.665 245.585 255.05230 90 0 0.2713030 -0.3491654 0.3491654 0.2713030 1.6470588 2.4705882 3.1176471 2.0749796 447.204365 12.250712 8.836687 9.592616 8.147867 4.9720709 5.3500354 3.4989446 3.8861934 2.3028176 2.5263957 1.5706120 1.6824011 -1.89 9.370081e+03 11.591174 4.9608365 3.0352995 102.23638 10.216698 10.254517 5.032314 0.000000 5.959555 0.000000 0.000000 15.098297 0.000000 0.000000 17.667307 11.629819 25.831113 0.000000 5.032314 17.560495 0.000000 15.200677 5.101407 6.544756 13.089513 39.160457 0 0.000000 5.316789 0.000000 0.000000 11.600940 33.965269 6.544756 10.114318 5.563452 23.430985 5.153110 0.000000 0 83.66 5.032314 10.114318 0 5.959555 24.787379 5.563452 0.000000 17.163120 6.066367 15.402175 11.600940 0.0000000 5.675726 16.0567242 16.1717515 0.9251370 0.2823611 3.5160116 1.6432870 1.8401127 0.0000000 0.3333333 17 1 7 0 1 1 0 1 1 3 1 8 3 0 1 1 2 0.68790 62.0891 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
3691-35-8 O=C1c4ccccc4(C(=O)C1C(=O)C(c2ccccc2)c3ccc(cc3)Cl) 5.9435444 13.446031 -1.3025146 13.446031 0.3229331 0.6198069 374.823 359.703 374.07097 132 0 0.1814416 -0.2972957 0.2972957 0.1814416 0.7037037 1.1851852 1.7407407 1.7945238 1003.733318 18.965891 14.262963 15.018892 13.075387 8.5928066 8.9707710 6.5047145 6.9411503 4.8876401 5.1396164 3.5896970 3.7156852 -3.04 2.085447e+06 17.377640 6.9340281 3.0026014 161.15230 0.000000 5.917906 17.349735 0.000000 0.000000 0.000000 14.383612 0.000000 0.000000 0.000000 78.330978 23.259637 16.149536 5.917906 14.383612 28.950675 0.000000 0.000000 5.917906 5.917906 0.000000 106.139211 0 0.000000 0.000000 0.000000 0.000000 11.600940 17.349735 4.794537 5.917906 37.760786 78.862772 5.022633 0.000000 0 51.21 29.185547 14.383612 0 0.000000 21.712988 5.563452 0.000000 48.530937 30.331835 0.000000 11.600940 0.0000000 5.983115 39.0600940 0.5541064 2.0843243 -3.2641900 22.6936613 0.0000000 0.0000000 0.0000000 0.0869565 27 0 3 1 0 1 3 0 3 3 0 4 4 0 0 0 4 4.73640 103.3370 0 0 0 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
56073-07-5 O=C1Oc6ccccc6(C(O)=C1C5c2ccccc2CC(c3ccc(cc3)c4ccccc4)C5) 5.9315484 13.081116 -0.4619643 13.081116 0.0340080 0.3040552 444.530 420.338 444.17254 166 0 0.3433523 -0.5065920 0.5065920 0.3433523 0.7352941 1.4117647 2.2352941 1.4259860 1531.381148 23.070339 18.647579 18.647579 16.686673 11.6670542 11.6670542 9.0241442 9.0241442 7.0745845 7.0745845 5.3811105 5.3811105 -4.11 1.131695e+08 20.493638 8.3459779 3.5015555 197.49886 9.523678 11.332532 0.000000 0.000000 0.000000 5.625586 0.000000 4.794537 0.000000 0.000000 90.995506 58.709541 5.917906 10.949676 9.523678 10.969244 0.000000 0.000000 0.000000 24.677455 0.000000 135.802170 0 16.876415 5.625586 0.000000 5.749512 0.000000 5.106527 6.420822 0.000000 40.510440 112.339928 0.000000 22.096147 0 50.44 5.625586 9.901065 0 17.585324 16.532696 18.405095 22.253806 18.199101 36.398202 48.530937 4.417151 5.6319910 0.000000 13.0811164 11.7405078 6.2291668 0.0336373 34.4825978 1.6343162 0.0000000 0.0000000 0.1290323 34 1 3 1 0 1 4 1 5 3 1 3 3 0 0 0 6 7.02750 135.3738 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
'data.frame':   132 obs. of  203 variables:
 $ CAS                     : chr  "112-53-8" "94-75-7" "57960-19-7" "101007-06-1" ...
 $ SMILES                  : chr  "OCCCCCCCCCCCC" "O=C(O)COc1ccc(cc1Cl)Cl" "O=C(OC=1C(=O)c2ccccc2(C(=O)C=1CCCCCCCCCCCC))C" "N#CC(OC(=O)C1C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1(C)(C))c3cccc(Oc2ccccc2)c3" ...
 $ pEC50                   : num  2.77 3.22 7.99 10.39 7.1 ...
 $ MaxEStateIndex          : num  8.57 10.16 12.84 12.78 13.65 ...
 $ MinEStateIndex          : num  0.372 -1.05 -0.573 -5.845 -4.363 ...
 $ MaxAbsEStateIndex       : num  8.57 10.16 12.84 12.78 13.65 ...
 $ MinAbsEStateIndex       : num  0.3715 0.2998 0.0767 0.3137 0.0844 ...
 $ qed                     : num  0.513 0.852 0.318 0.217 0.575 ...
 $ MolWt                   : num  186 221 385 541 466 ...
 $ HeavyAtomMolWt          : num  160 215 352 520 453 ...
 $ ExactMolWt              : num  186 220 384 541 465 ...
 $ NumValenceElectrons     : num  80 70 152 202 140 154 156 102 108 92 ...
 $ NumRadicalElectrons     : num  0 0 0 0 0 0 0 0 0 0 ...
 $ MaxPartialCharge        : num  0.0431 0.3412 0.3077 0.4342 0.3234 ...
 $ MinPartialCharge        : num  -0.396 -0.48 -0.422 -0.457 -0.234 ...
 $ MaxAbsPartialCharge     : num  0.396 0.48 0.422 0.457 0.323 ...
 $ MinAbsPartialCharge     : num  0.0431 0.3412 0.3077 0.4342 0.2343 ...
 $ FpDensityMorgan1        : num  0.615 1.462 0.786 0.947 1.192 ...
 $ FpDensityMorgan2        : num  1 2.15 1.29 1.55 1.85 ...
 $ FpDensityMorgan3        : num  1.38 2.69 1.82 2.13 2.46 ...
 $ BalabanJ                : num  2.76 2.72 1.88 1.65 2.26 ...
 $ BertzCT                 : num  71.2 325.2 729.9 1219.2 1230.9 ...
 $ Chi0                    : num  9.78 9.84 20.36 28.3 19.44 ...
 $ Chi0n                   : num  9.23 6.46 17.22 19.92 13.75 ...
 $ Chi0v                   : num  9.23 7.97 17.22 19.92 16.97 ...
 $ Chi1                    : num  6.41 6.09 13.56 17.64 11.97 ...
 $ Chi1n                   : num  6.02 3.39 10.66 11.1 7.04 ...
 $ Chi1v                   : num  6.02 4.15 10.66 11.1 10.67 ...
 $ Chi2n                   : num  3.91 2.26 7.54 9.02 5.52 ...
 $ Chi2v                   : num  3.91 3.1 7.54 9.02 9.99 ...
 $ Chi3n                   : num  2.51 1.25 5.2 5.92 3.66 ...
 $ Chi3v                   : num  2.51 1.78 5.2 5.92 7.83 ...
 $ Chi4n                   : num  1.599 0.732 3.672 3.868 2.346 ...
 $ Chi4v                   : num  1.6 1.19 3.67 3.87 5.11 ...
 $ HallKierAlpha           : num  -0.04 -0.93 -2.23 -4.01 -1.83 -3.82 -1.93 -0.86 -0.86 0.89 ...
 $ Ipc                     : num  8.13e+02 7.05e+02 1.61e+06 1.35e+08 5.55e+05 ...
 $ Kappa1                  : num  13 10.2 22.1 28.6 18.9 ...
 $ Kappa2                  : num  11.96 4.35 11.58 10.77 6.11 ...
 $ Kappa3                  : num  11.96 3.13 6.15 6.85 2.74 ...
 $ LabuteASA               : num  83.5 84.8 167.9 213 157 ...
 $ PEOE_VSA1               : num  5.11 9.84 4.74 14.21 0 ...
 $ PEOE_VSA10              : num  0 5.75 0 17.57 12.14 ...
 $ PEOE_VSA11              : num  0 6.61 11.54 0 0 ...
 $ PEOE_VSA12              : num  0 0 5.78 6.1 0 ...
 $ PEOE_VSA13              : num  0 0 0 6.1 5.16 ...
 $ PEOE_VSA14              : num  0 5.97 5.97 24.29 20.23 ...
 $ PEOE_VSA2               : num  0 0 14.38 4.79 0 ...
 $ PEOE_VSA3               : num  0 4.79 0 4.79 13.35 ...
 $ PEOE_VSA4               : num  0 0 0 31.6 21.1 ...
 $ PEOE_VSA5               : num  0 0 0 0 9.19 ...
 $ PEOE_VSA6               : num  64.7 23.2 89 50.3 0 ...
 $ PEOE_VSA7               : num  6.42 18.2 12.84 35.6 41.05 ...
 $ PEOE_VSA8               : num  6.61 5.02 23.62 11.64 29.65 ...
 $ PEOE_VSA9               : num  0 5.02 0 5.92 5.52 ...
 $ SMR_VSA1                : num  5.11 14.64 19.12 50.14 21.23 ...
 $ SMR_VSA10               : num  0 29.2 17.5 11.9 47.1 ...
 $ SMR_VSA2                : num  0 0 0 5.26 0 ...
 $ SMR_VSA3                : num  0 0 0 0 22.4 ...
 $ SMR_VSA4                : num  0 0 0 17.3 0 ...
 $ SMR_VSA5                : num  71.1 0 84.5 38.4 12.1 ...
 $ SMR_VSA6                : num  6.61 6.61 0 0 14.1 ...
 $ SMR_VSA7                : num  0 28.2 46.7 72.3 40.5 ...
 $ SMR_VSA8                : num  0 0 0 0 0 0 0 0 0 0 ...
 $ SMR_VSA9                : num  0 5.75 0 17.57 0 ...
 $ SlogP_VSA1              : num  0 4.74 0 4.74 0 ...
 $ SlogP_VSA10             : num  0 0 0 26.34 4.39 ...
 $ SlogP_VSA11             : num  0 5.75 0 11.5 0 ...
 $ SlogP_VSA12             : num  0 23.2 0 0 15.9 ...
 $ SlogP_VSA2              : num  11.7 17.7 17.5 30.4 53.4 ...
 $ SlogP_VSA3              : num  0 4.79 9.53 19.06 20.23 ...
 $ SlogP_VSA4              : num  0 0 0 28.6 12.7 ...
 $ SlogP_VSA5              : num  71.13 0 105.19 25.51 5.69 ...
 $ SlogP_VSA6              : num  0 18.2 35.6 66.7 34.2 ...
 $ SlogP_VSA7              : num  0 10 0 0 0 ...
 $ SlogP_VSA8              : num  0 0 0 0 10.9 ...
 $ SlogP_VSA9              : num  0 0 0 0 0 0 0 0 0 0 ...
 $ TPSA                    : num  20.2 46.5 60.4 85.6 107.2 ...
 $ EState_VSA1             : num  0 12.58 5.97 53.75 31.21 ...
 $ EState_VSA10            : num  0 4.79 14.38 41.19 21.23 ...
 $ EState_VSA11            : num  0 0 0 0 0 0 0 0 0 0 ...
 $ EState_VSA2             : num  0 0 17.3 0 11.2 ...
 $ EState_VSA3             : num  6.61 15.79 23.12 23.14 13.95 ...
 $ EState_VSA4             : num  6.42 0 19.26 6.08 20.67 ...
 $ EState_VSA5             : num  57.79 12.13 51.87 6.07 33.15 ...
 $ EState_VSA6             : num  0 6.07 24.27 62.38 0 ...
 $ EState_VSA7             : num  0 0 0 6.07 0 ...
 $ EState_VSA8             : num  6.92 0 6.92 4.74 26.01 ...
 $ EState_VSA9             : num  5.11 33.05 4.74 9.47 0 ...
 $ VSA_EState1             : num  0 4.86 5.16 90.16 66.39 ...
 $ VSA_EState10            : num  0 11.33 0 0 3.29 ...
 $ VSA_EState2             : num  0 10.16 36.99 24.44 3.62 ...
 $ VSA_EState3             : num  8.57 9.11 0 9.57 3.35 ...
 $ VSA_EState4             : num  0 0 1.069 -0.534 0.36 ...
 $ VSA_EState5             : num  0 -0.737 -1.21 -3.448 -0.618 ...
 $ VSA_EState6             : num  0 4.58 6.73 16.94 3.72 ...
 $ VSA_EState7             : num  13.304 0 12.447 -15.888 0.791 ...
 $ VSA_EState8             : num  2.63 -0.415 3.481 3.173 1.521 ...
 $ VSA_EState9             : num  0 0 0 0 -5.84 ...
 $ FractionCSP3            : num  1 0.125 0.542 0.346 0.231 ...
  [list output truncated]

Training Set & Test Set

A stratified data selection scheme was used to build a training set and a test set from the extant data. 80% of the data (108 molecules) was used for training; 20% of the data (24 molecules) was used for model validation.

The density plot shows the distribution of pEC50 values in the training set and in the test set.

Data Curation

Starting with 200 calculated predictors:

  1. Remove near-zero variation predictors

There are 27 near-zero variance predictors:
NumRadicalElectrons, SMR_VSA8, SlogP_VSA9, EState_VSA11, fr_HOCCN, fr_N_O, fr_Ndealkylation2, fr_SH, fr_amidine, fr_azide, fr_azo, fr_barbitur, fr_benzodiazepine, fr_diazo, fr_dihydropyridine, fr_furan, fr_guanido, fr_hdrzone, fr_isocyan, fr_lactam, fr_nitroso, fr_phos_acid, fr_phos_ester, fr_piperdine, fr_piperzine, fr_prisulfonamd, fr_thiophene
… 173 predictors remain.

  1. Remove highly correlated predictors

There are 65 highly correlated predictors:
ExactMolWt, NumValenceElectrons, MaxAbsPartialCharge, FpDensityMorgan3, Chi0, Chi0v, Chi1, Kappa1, LabuteASA, SMR_VSA1, SlogP_VSA2, SlogP_VSA5, EState_VSA1, EState_VSA10, VSA_EState1, VSA_EState10, HeavyAtomCount, NOCount, NumAromaticCarbocycles, NumAromaticRings, NumHDonors, NumHeteroatoms, RingCount, MolMR, fr_Al_OH_noTert, fr_COO2, fr_C_O_noCOO, fr_NH0, fr_benzene, fr_halogen, fr_unbrch_alkane, MaxEStateIndex, MolWt, MaxPartialCharge, FpDensityMorgan1, HeavyAtomMolWt, BertzCT, Chi0n, Chi1n, Chi1v, Chi2n, Chi2v, Chi3n, Chi3v, SMR_VSA10, SMR_VSA7, MinEStateIndex, SlogP_VSA12, SlogP_VSA6, TPSA, Kappa2, NumAliphaticCarbocycles, SMR_VSA3, NumAromaticHeterocycles, fr_Al_COO, VSA_EState2, fr_Ar_NH, SlogP_VSA10, fr_C_S, fr_ketone, SMR_VSA2, fr_nitro, fr_phenol, fr_methoxy, fr_imidazole
… 108 predictors remain.

  1. Center and scale the remaining predictors. This does not impact the number of predictors.

Model: Random Forest Regression

Build a random forest model:

trainSet <- cbind(y_train, X_train_curated) %>% rename(pEC50 = Observed)
testSet <- cbind(y_test, X_test_curated) %>% rename(pEC50 = Observed)
rfModel <- randomForest(pEC50 ~ ., data = trainSet, importance = TRUE, ntrees = 1000)

Call:
 randomForest(formula = pEC50 ~ ., data = trainSet, importance = TRUE,      ntrees = 1000) 
               Type of random forest: regression
                     Number of trees: 500
No. of variables tried at each split: 36

          Mean of squared residuals: 2.069223
                    % Var explained: 58.01


Test Data:


Call:
lm(formula = Observed ~ Predicted, data = data2plot)

Residuals:
     Min       1Q   Median       3Q      Max 
-2.10593 -0.62624  0.05478  0.67714  1.94003 

Coefficients:
            Estimate Std. Error t value Pr(>|t|)    
(Intercept)  -0.5994     0.7211  -0.831    0.415    
Predicted     1.1024     0.1170   9.423 3.52e-09 ***
---
Signif. codes:  0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1

Residual standard error: 1.028 on 22 degrees of freedom
Multiple R-squared:  0.8014,    Adjusted R-squared:  0.7924 
F-statistic: 88.79 on 1 and 22 DF,  p-value: 3.519e-09


Training Data:


Call:
lm(formula = Observed ~ Predicted, data = data2plot)

Residuals:
     Min       1Q   Median       3Q      Max 
-1.56879 -0.23931  0.02215  0.34247  1.14642 

Coefficients:
            Estimate Std. Error t value Pr(>|t|)    
(Intercept) -1.15597    0.15148  -7.631 1.07e-11 ***
Predicted    1.19304    0.02406  49.593  < 2e-16 ***
---
Signif. codes:  0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1

Residual standard error: 0.4554 on 106 degrees of freedom
Multiple R-squared:  0.9587,    Adjusted R-squared:  0.9583 
F-statistic:  2459 on 1 and 106 DF,  p-value: < 2.2e-16

Model: Support Vector Machine Regression

Build a support vector machine model:

svmModel = svm(pEC50 ~ ., data = trainSet)

Call:
svm(formula = pEC50 ~ ., data = trainSet)


Parameters:
   SVM-Type:  eps-regression 
 SVM-Kernel:  radial 
       cost:  1 
      gamma:  0.009259259 
    epsilon:  0.1 


Number of Support Vectors:  92


Test Data:


Call:
lm(formula = Predicted ~ Observed, data = data2plot)

Residuals:
    Min      1Q  Median      3Q     Max 
-2.1458 -0.5519  0.1238  0.6633  1.4524 

Coefficients:
            Estimate Std. Error t value Pr(>|t|)    
(Intercept)  1.85599    0.56387   3.292  0.00333 ** 
Observed     0.68579    0.08949   7.663  1.2e-07 ***
---
Signif. codes:  0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1

Residual standard error: 0.9679 on 22 degrees of freedom
Multiple R-squared:  0.7275,    Adjusted R-squared:  0.7151 
F-statistic: 58.73 on 1 and 22 DF,  p-value: 1.196e-07


Training Data:


Call:
lm(formula = Observed ~ Predicted, data = data2plot)

Residuals:
    Min      1Q  Median      3Q     Max 
-1.6070 -0.1787 -0.0086  0.2119  1.7816 

Coefficients:
            Estimate Std. Error t value Pr(>|t|)    
(Intercept)  -0.9977     0.1566  -6.372 4.94e-09 ***
Predicted     1.1655     0.0248  47.001  < 2e-16 ***
---
Signif. codes:  0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1

Residual standard error: 0.4794 on 106 degrees of freedom
Multiple R-squared:  0.9542,    Adjusted R-squared:  0.9538 
F-statistic:  2209 on 1 and 106 DF,  p-value: < 2.2e-16

Summary

Algorithm Train Test
Random Forest 0.9586821 0.8014333
SVM 0.9542127 0.7274786

Conclusion(s)

Based on the R2 values reported for the test datasets (Random Forest : 0.8014333; Support Vector Machine: 0.7274786), the random forest algorithm is preferred over the support vector machine algorithm.